5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide

C21H31N7O3 — CID 118733353

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide
SMILESCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)cc(OCC(C)(C)O)n1
InChIInChI=1S/C21H31N7O3/c1-12-25-17(9-18(26-12)31-11-21(2,3)30)28-16-8-13(10-24-19(16)20(23)29)27-15-7-5-4-6-14(15)22/h8-10,14-15,27,30H,4-7,11,22H2,1-3H3,(H2,23,29)(H,25,26,28)/t14-,15+/m0/s1
InChIKeyGKCOFLVDCMKDGE-LSDHHAIUSA-N
MW429.53 g/mol
LogP1.85
Rot. Bonds8

About 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide (PubChem CID 118733353) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide
PubChem CID118733353
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide
SMILESCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)cc(OCC(C)(C)O)n1
InChIInChI=1S/C21H31N7O3/c1-12-25-17(9-18(26-12)31-11-21(2,3)30)28-16-8-13(10-24-19(16)20(23)29)27-15-7-5-4-6-14(15)22/h8-10,14-15,27,30H,4-7,11,22H2,1-3H3,(H2,23,29)(H,25,26,28)/t14-,15+/m0/s1
InChIKeyGKCOFLVDCMKDGE-LSDHHAIUSA-N
XLogP1.85
TPSA161.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 71547584
N-(2,4-diethoxypyrimidin-5-yl)picolinamide
CID 71807613
N-(2-((6-morpholinopyrimidin-4-yl)oxy)ethyl)picolinamide
CID 45541843
[(3S,4S)-4-[(2-amino-6-propan-2-yloxypyrimidin-4-yl)amino]-3-hydroxypiperidin-1-yl]-pyridin-2-ylmethanone
CID 164631983
N-(2-((6-(piperidin-1-yl)pyrimidin-4-yl)oxy)ethyl)picolinamide
CID 45542016
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-4-propan-2-yloxy-2-pyridinyl)amino]pyridine-2-carboxamide
CID 71547583
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-propan-2-yloxy-2-pyridinyl)amino]pyridine-2-carboxamide
CID 71547585
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methoxy-2-pyridinyl)amino]pyridine-2-carboxamide
CID 71547664
5-[[(3R,4R)-3-aminooxan-4-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 71548005
5-[(2-Aminocyclohexyl)amino]-3-[(6-methyl-5-propan-2-yloxy-2-pyridinyl)amino]pyridine-2-carboxamide
CID 78107237
5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[(4-methoxy-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 86272164
5-[[(1R)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-propan-2-yloxy-2-pyridinyl)amino]pyridine-2-carboxamide
CID 90354273

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide (CID 118733353) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide is Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)cc(OCC(C)(C)O)n1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide?
The InChIKey is GKCOFLVDCMKDGE-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-12-25-17(9-18(26-12)31-11-21(2,3)30)28-16-8-13(10-24-19(16)20(23)29)27-15-7-5-4-6-14(15)22/h8-10,14-15,27,30H,4-7,11,22H2,1-3H3,(H2,23,29)(H,25,26,28)/t14-,15+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 1.85, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2-hydroxy-2-methylpropoxy)-2-methylpyrimidin-4-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 118733353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).