[[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate

C35H47N13O4 — CID 123576178

IUPAC[[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate
SMILESCc1cc(Nc2nn(C3CCCCC3NCOC(=O)c3ncc(Nc4nn(C5CCCCC5(C)N)cc4C(N)=O)cc3C)cc2C(N)=O)cnc1N
InChIInChI=1S/C35H47N13O4/c1-19-12-21(43-33-24(31(38)50)17-48(46-33)27-10-6-7-11-35(27,3)39)14-40-28(19)34(51)52-18-42-25-8-4-5-9-26(25)47-16-23(30(37)49)32(45-47)44-22-13-20(2)29(36)41-15-22/h12-17,25-27,42H,4-11,18,39H2,1-3H3,(H2,36,41)(H2,37,49)(H2,38,50)(H,43,46)(H,44,45)
InChIKeyVQIBDKLGNPVLEU-UHFFFAOYSA-N
MW713.85 g/mol
LogP3.47
Rot. Bonds12

About [[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate

[[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate (PubChem CID 123576178) has the molecular formula C35H47N13O4 and a molecular weight of 713.85 g/mol. Its IUPAC name is [[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name[[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate
PubChem CID123576178
Molecular FormulaC35H47N13O4
Molecular Weight713.85 g/mol
Exact Mass713.39
IUPAC Name[[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate
SMILESCc1cc(Nc2nn(C3CCCCC3NCOC(=O)c3ncc(Nc4nn(C5CCCCC5(C)N)cc4C(N)=O)cc3C)cc2C(N)=O)cnc1N
InChIInChI=1S/C35H47N13O4/c1-19-12-21(43-33-24(31(38)50)17-48(46-33)27-10-6-7-11-35(27,3)39)14-40-28(19)34(51)52-18-42-25-8-4-5-9-26(25)47-16-23(30(37)49)32(45-47)44-22-13-20(2)29(36)41-15-22/h12-17,25-27,42H,4-11,18,39H2,1-3H3,(H2,36,41)(H2,37,49)(H2,38,50)(H,43,46)(H,44,45)
InChIKeyVQIBDKLGNPVLEU-UHFFFAOYSA-N
XLogP3.47
TPSA262.03 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.85
LogP ≤ 53.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]pyridine-2-carboxylate
CID 123450387
1-(2-cyanocyclohexyl)-3-[(6-cyano-5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 89463355
1-[(1S,2S)-2-cyanocyclohexyl]-3-[(5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 90355888
1-(2-aminocyclohexyl)-3-[(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]pyrazole-4-carboxamide
CID 130284744
1-[(1S,2S)-2-methylcyclohexyl]-3-[[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 130284629
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 130284773
1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130284824
1-[4-(cyclopropylmethoxy)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123311339
3-[(7-chloroquinolin-3-yl)amino]-1-cyclohexylpyrazole-4-carboxamide
CID 130284430
3-amino-1-[(8R,9R)-9-methylspiro[4.5]decan-8-yl]pyrazole-4-carboxamide
CID 130284394
3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 152964021
1-[(1R,2R)-2-cyanocyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 134142644

Frequently Asked Questions

What is the IUPAC name of [[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate?
The IUPAC name of [[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate (CID 123576178) is [[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate.
What is the SMILES notation for [[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate?
The canonical SMILES for [[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate is Cc1cc(Nc2nn(C3CCCCC3NCOC(=O)c3ncc(Nc4nn(C5CCCCC5(C)N)cc4C(N)=O)cc3C)cc2C(N)=O)cnc1N.
What is the InChIKey of [[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate?
The InChIKey is VQIBDKLGNPVLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N13O4/c1-19-12-21(43-33-24(31(38)50)17-48(46-33)27-10-6-7-11-35(27,3)39)14-40-28(19)34(51)52-18-42-25-8-4-5-9-26(25)47-16-23(30(37)49)32(45-47)44-22-13-20(2)29(36)41-15-22/h12-17,25-27,42H,4-11,18,39H2,1-3H3,(H2,36,41)(H2,37,49)(H2,38,50)(H,43,46)(H,44,45).
What are the key properties of [[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate?
[[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate has a molecular weight of 713.85 g/mol, XLogP of 3.47, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[3-[(6-amino-5-methyl-3-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]cyclohexyl]amino]methyl 5-[[1-(2-amino-2-methylcyclohexyl)-4-carbamoylpyrazol-3-yl]amino]-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 123576178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).