tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine

C45H58ClN11O4 — CID 167585491

IUPACtert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine
SMILESCc1cc(-c2ccnc(Cl)c2)ccc1C(C)NC(=O)OC(C)(C)C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)NC(=O)OC(C)(C)C.Cn1cc(N)cn1
InChIInChI=1S/C22H28N6O2.C19H23ClN2O2.C4H7N3/c1-14-11-16(7-8-18(14)15(2)25-21(29)30-22(3,4)5)19-9-10-23-20(27-19)26-17-12-24-28(6)13-17;1-12-10-14(15-8-9-21-17(20)11-15)6-7-16(12)13(2)22-18(23)24-19(3,4)5;1-7-3-4(5)2-6-7/h7-13,15H,1-6H3,(H,25,29)(H,23,26,27);6-11,13H,1-5H3,(H,22,23);2-3H,5H2,1H3
InChIKeyHSZXQJKNNWWRCE-UHFFFAOYSA-N
MW852.48 g/mol
LogP9.81
Rot. Bonds8

About tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine

tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine (PubChem CID 167585491) has the molecular formula C45H58ClN11O4 and a molecular weight of 852.48 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine
PubChem CID167585491
Molecular FormulaC45H58ClN11O4
Molecular Weight852.48 g/mol
Exact Mass851.44
IUPAC Nametert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine
SMILESCc1cc(-c2ccnc(Cl)c2)ccc1C(C)NC(=O)OC(C)(C)C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)NC(=O)OC(C)(C)C.Cn1cc(N)cn1
InChIInChI=1S/C22H28N6O2.C19H23ClN2O2.C4H7N3/c1-14-11-16(7-8-18(14)15(2)25-21(29)30-22(3,4)5)19-9-10-23-20(27-19)26-17-12-24-28(6)13-17;1-12-10-14(15-8-9-21-17(20)11-15)6-7-16(12)13(2)22-18(23)24-19(3,4)5;1-7-3-4(5)2-6-7/h7-13,15H,1-6H3,(H,25,29)(H,23,26,27);6-11,13H,1-5H3,(H,22,23);2-3H,5H2,1H3
InChIKeyHSZXQJKNNWWRCE-UHFFFAOYSA-N
XLogP9.81
TPSA189.02 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.48
LogP ≤ 59.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine with MolForge

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Related Compounds

US10844067, Example 29
CID 137249624
tert-butyl (2S)-2-[[[7-(2-chloropyridin-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 20816906
tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 118139140
tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate
CID 118139501
Tert-butyl 3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 118139806
tert-butyl (3S)-3-[4-[[4-[4-[[(3-tert-butylpyrrolidine-1-carbonyl)amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 118139807
tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 118155986
Tert-butyl 3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 122639058
tert-butyl (3S)-3-[4-[[4-[4-[[[(3S)-3-tert-butylpyrrolidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 135281061
tert-butyl (3R,4R)-3-fluoro-4-[4-[[4-[3-methyl-4-[[(3-propan-2-yloxyazetidine-1-carbonyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 140856488
tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate;ethane
CID 144863249
tert-butyl N-[[3-fluoro-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
CID 156345884

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine?
The IUPAC name of tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine (CID 167585491) is tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine.
What is the SMILES notation for tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine?
The canonical SMILES for tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine is Cc1cc(-c2ccnc(Cl)c2)ccc1C(C)NC(=O)OC(C)(C)C.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)NC(=O)OC(C)(C)C.Cn1cc(N)cn1.
What is the InChIKey of tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine?
The InChIKey is HSZXQJKNNWWRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2.C19H23ClN2O2.C4H7N3/c1-14-11-16(7-8-18(14)15(2)25-21(29)30-22(3,4)5)19-9-10-23-20(27-19)26-17-12-24-28(6)13-17;1-12-10-14(15-8-9-21-17(20)11-15)6-7-16(12)13(2)22-18(23)24-19(3,4)5;1-7-3-4(5)2-6-7/h7-13,15H,1-6H3,(H,25,29)(H,23,26,27);6-11,13H,1-5H3,(H,22,23);2-3H,5H2,1H3.
What are the key properties of tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine?
tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine has a molecular weight of 852.48 g/mol, XLogP of 9.81, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate;1-methylpyrazol-4-amine is sourced from PubChem (CID 167585491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).