(2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide

C108H189ClFN9O13 — CID 160893110

IUPAC(2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide
SMILESCC(C)=CC(=O)C(C)C.CC(C)=CC(=O)C(C)C.CC(C)=CC(=O)[C@H](C)N.CC(C)=CC(O)C(C)C.CC(C)C(C1CC1(C)C)N1C(=O)c2ccccc2C1=O.CC(C)C(N)C1CC1(C)C.CC(C)C(O)C1CC1(C)C.CC(C)C(O)C1CC1(C)C.CON(C)C(=O)C(C)C.C[C@H](N)C(O)C1CC1(C)C.C[C@H](NC(=O)OC(C)(C)C)[C@H](Nc1nc(Cl)c(C#N)cc1F)C1CC1(C)C
InChIInChI=1S/C19H26ClFN4O2.C17H21NO2.C9H19N.2C9H18O.C8H17NO.C8H16O.2C8H14O.C7H13NO.C6H13NO2/c1-10(23-17(26)27-18(2,3)4)14(12-8-19(12,5)6)24-16-13(21)7-11(9-22)15(20)25-16;1-10(2)14(13-9-17(13,3)4)18-15(19)11-7-5-6-8-12(11)16(18)20;3*1-6(2)8(10)7-5-9(7,3)4;1-5(9)7(10)6-4-8(6,2)3;3*1-6(2)5-8(9)7(3)4;1-5(2)4-7(9)6(3)8;1-5(2)6(8)7(3)9-4/h7,10,12,14H,8H2,1-6H3,(H,23,26)(H,24,25);5-8,10,13-14H,9H2,1-4H3;6-8H,5,10H2,1-4H3;2*6-8,10H,5H2,1-4H3;5-7,10H,4,9H2,1-3H3;5,7-9H,1-4H3;2*5,7H,1-4H3;4,6H,8H2,1-3H3;5H,1-4H3/t10-,12?,14-;;;;;5-,6?,7?;;;;6-;/m0....0...0./s1
InChIKeySONMCQWBDHIKIS-CGJRCVLYSA-N
MW1876.20 g/mol
LogP22.55
Rot. Bonds26

About (2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide

(2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide (PubChem CID 160893110) has the molecular formula C108H189ClFN9O13 and a molecular weight of 1876.20 g/mol. Its IUPAC name is (2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide
PubChem CID160893110
Molecular FormulaC108H189ClFN9O13
Molecular Weight1876.20 g/mol
Exact Mass1874.41
IUPAC Name(2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide
SMILESCC(C)=CC(=O)C(C)C.CC(C)=CC(=O)C(C)C.CC(C)=CC(=O)[C@H](C)N.CC(C)=CC(O)C(C)C.CC(C)C(C1CC1(C)C)N1C(=O)c2ccccc2C1=O.CC(C)C(N)C1CC1(C)C.CC(C)C(O)C1CC1(C)C.CC(C)C(O)C1CC1(C)C.CON(C)C(=O)C(C)C.C[C@H](N)C(O)C1CC1(C)C.C[C@H](NC(=O)OC(C)(C)C)[C@H](Nc1nc(Cl)c(C#N)cc1F)C1CC1(C)C
InChIInChI=1S/C19H26ClFN4O2.C17H21NO2.C9H19N.2C9H18O.C8H17NO.C8H16O.2C8H14O.C7H13NO.C6H13NO2/c1-10(23-17(26)27-18(2,3)4)14(12-8-19(12,5)6)24-16-13(21)7-11(9-22)15(20)25-16;1-10(2)14(13-9-17(13,3)4)18-15(19)11-7-5-6-8-12(11)16(18)20;3*1-6(2)8(10)7-5-9(7,3)4;1-5(9)7(10)6-4-8(6,2)3;3*1-6(2)5-8(9)7(3)4;1-5(2)4-7(9)6(3)8;1-5(2)6(8)7(3)9-4/h7,10,12,14H,8H2,1-6H3,(H,23,26)(H,24,25);5-8,10,13-14H,9H2,1-4H3;6-8H,5,10H2,1-4H3;2*6-8,10H,5H2,1-4H3;5-7,10H,4,9H2,1-3H3;5,7-9H,1-4H3;2*5,7H,1-4H3;4,6H,8H2,1-3H3;5H,1-4H3/t10-,12?,14-;;;;;5-,6?,7?;;;;6-;/m0....0...0./s1
InChIKeySONMCQWBDHIKIS-CGJRCVLYSA-N
XLogP22.55
TPSA364.15 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001876.20
LogP ≤ 522.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-5-fluoro-6-[[(1S)-2-methyl-1-phenylpropyl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(1S)-2-methyl-1-phenylpropan-1-amine;2-methyl-1-phenylpropan-1-ol;2-[(1S)-2-methyl-1-phenylpropyl]isoindole-1,3-dione
CID 158217889
2-chloro-5-fluoro-6-[[(3S)-2-methylpentan-3-yl]amino]pyridine-3-carbonitrile;N-methoxy-N,2-dimethylpropanamide;(3S)-2-methylpentan-3-amine;2-methylpentan-3-ol;2-[(3S)-2-methylpentan-3-yl]isoindole-1,3-dione
CID 158426212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide?
The IUPAC name of (2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide (CID 160893110) is (2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide.
What is the SMILES notation for (2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide?
The canonical SMILES for (2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide is CC(C)=CC(=O)C(C)C.CC(C)=CC(=O)C(C)C.CC(C)=CC(=O)[C@H](C)N.CC(C)=CC(O)C(C)C.CC(C)C(C1CC1(C)C)N1C(=O)c2ccccc2C1=O.CC(C)C(N)C1CC1(C)C.CC(C)C(O)C1CC1(C)C.CC(C)C(O)C1CC1(C)C.CON(C)C(=O)C(C)C.C[C@H](N)C(O)C1CC1(C)C.C[C@H](NC(=O)OC(C)(C)C)[C@H](Nc1nc(Cl)c(C#N)cc1F)C1CC1(C)C.
What is the InChIKey of (2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide?
The InChIKey is SONMCQWBDHIKIS-CGJRCVLYSA-N. The full InChI is InChI=1S/C19H26ClFN4O2.C17H21NO2.C9H19N.2C9H18O.C8H17NO.C8H16O.2C8H14O.C7H13NO.C6H13NO2/c1-10(23-17(26)27-18(2,3)4)14(12-8-19(12,5)6)24-16-13(21)7-11(9-22)15(20)25-16;1-10(2)14(13-9-17(13,3)4)18-15(19)11-7-5-6-8-12(11)16(18)20;3*1-6(2)8(10)7-5-9(7,3)4;1-5(9)7(10)6-4-8(6,2)3;3*1-6(2)5-8(9)7(3)4;1-5(2)4-7(9)6(3)8;1-5(2)6(8)7(3)9-4/h7,10,12,14H,8H2,1-6H3,(H,23,26)(H,24,25);5-8,10,13-14H,9H2,1-4H3;6-8H,5,10H2,1-4H3;2*6-8,10H,5H2,1-4H3;5-7,10H,4,9H2,1-3H3;5,7-9H,1-4H3;2*5,7H,1-4H3;4,6H,8H2,1-3H3;5H,1-4H3/t10-,12?,14-;;;;;5-,6?,7?;;;;6-;/m0....0...0./s1.
What are the key properties of (2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide?
(2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide has a molecular weight of 1876.20 g/mol, XLogP of 22.55, 26 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(2,2-dimethylcyclopropyl)propan-1-ol;(2S)-2-amino-5-methylhex-4-en-3-one;tert-butyl N-[(1R,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(2,2-dimethylcyclopropyl)propan-2-yl]carbamate;1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-amine;bis(1-(2,2-dimethylcyclopropyl)-2-methylpropan-1-ol);2-[1-(2,2-dimethylcyclopropyl)-2-methylpropyl]isoindole-1,3-dione;2,5-dimethylhex-4-en-3-ol;bis(2,5-dimethylhex-4-en-3-one);N-methoxy-N,2-dimethylpropanamide is sourced from PubChem (CID 160893110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).