tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine

C52H70N12O7S2 — CID 167624297

IUPACtert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine
SMILESC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(CCCN)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(CCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1
InChIInChI=1S/C26H34N6O3S.C17H19N5S.C9H17NO4/c1-17(32(6)25(34)35-26(3,4)5)24(33)28-11-7-8-20-14-21(31-18(2)30-20)15-23-29-16-22(36-23)19-9-12-27-13-10-19;1-12-21-14(3-2-6-18)9-15(22-12)10-17-20-11-16(23-17)13-4-7-19-8-5-13;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h9-10,12-14,16-17H,7-8,11,15H2,1-6H3,(H,28,33);4-5,7-9,11H,2-3,6,10,18H2,1H3;6H,1-5H3,(H,11,12)/t17-;;6-/m0.0/s1
InChIKeyMWLFGIMGOQPETJ-PTVVXFCFSA-N
MW1039.34 g/mol
LogP8.31
Rot. Bonds17

About tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine

tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine (PubChem CID 167624297) has the molecular formula C52H70N12O7S2 and a molecular weight of 1039.34 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine
PubChem CID167624297
Molecular FormulaC52H70N12O7S2
Molecular Weight1039.34 g/mol
Exact Mass1038.49
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine
SMILESC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(CCCN)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(CCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1
InChIInChI=1S/C26H34N6O3S.C17H19N5S.C9H17NO4/c1-17(32(6)25(34)35-26(3,4)5)24(33)28-11-7-8-20-14-21(31-18(2)30-20)15-23-29-16-22(36-23)19-9-12-27-13-10-19;1-12-21-14(3-2-6-18)9-15(22-12)10-17-20-11-16(23-17)13-4-7-19-8-5-13;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h9-10,12-14,16-17H,7-8,11,15H2,1-6H3,(H,28,33);4-5,7-9,11H,2-3,6,10,18H2,1H3;6H,1-5H3,(H,11,12)/t17-;;6-/m0.0/s1
InChIKeyMWLFGIMGOQPETJ-PTVVXFCFSA-N
XLogP8.31
TPSA254.62 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.34
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[5-[6-[(4-Methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetic acid
CID 58706506
2-[(4S)-4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid
CID 58706619
(2S)-2-[[(2S)-1-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 58706687
Tert-butyl 2-[4-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxopiperazin-1-yl]acetate
CID 58707048
Tert-butyl 4-[4-(4-methylpiperazin-1-yl)-6-[[5-(2-methyl-4-pyridinyl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 59145045
2-[4-[5-[6-[(4-Methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid
CID 72397349
tert-butyl N-[2-methyl-1-[4-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 90097198
2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-2-piperazin-1-yl-N,N-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide
CID 91462437
2-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylpiperazin-1-yl)-N,N'-bis[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]butanediamide
CID 123413278
2-[2-[5-[[6-(1-hydroxypropan-2-ylamino)-5-methyl-2-pyridin-2-ylpyrimidin-4-yl]methyl]-4-phenyl-1,3-thiazol-2-yl]morpholin-4-yl]-N-prop-2-enylacetamide
CID 142506874
tert-butyl (2S)-2-[[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 155589665
tert-butyl (2S)-2-[[(1R)-4-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cycloheptyl]carbamoyl]pyrrolidine-1-carboxylate
CID 155589666

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine (CID 167624297) is tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine is C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(CCCN)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(CCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?
The InChIKey is MWLFGIMGOQPETJ-PTVVXFCFSA-N. The full InChI is InChI=1S/C26H34N6O3S.C17H19N5S.C9H17NO4/c1-17(32(6)25(34)35-26(3,4)5)24(33)28-11-7-8-20-14-21(31-18(2)30-20)15-23-29-16-22(36-23)19-9-12-27-13-10-19;1-12-21-14(3-2-6-18)9-15(22-12)10-17-20-11-16(23-17)13-4-7-19-8-5-13;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h9-10,12-14,16-17H,7-8,11,15H2,1-6H3,(H,28,33);4-5,7-9,11H,2-3,6,10,18H2,1H3;6H,1-5H3,(H,11,12)/t17-;;6-/m0.0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?
tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine has a molecular weight of 1039.34 g/mol, XLogP of 8.31, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine is sourced from PubChem (CID 167624297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).