5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide

C28H32N8O — CID 90354659

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1-c1ccc(-c2nccn2C)cc1
InChIInChI=1S/C28H32N8O/c1-17-21(18-7-9-19(10-8-18)28-31-13-14-36(28)2)11-12-25(33-17)35-24-15-20(16-32-26(24)27(30)37)34-23-6-4-3-5-22(23)29/h7-16,22-23,34H,3-6,29H2,1-2H3,(H2,30,37)(H,33,35)/t22-,23+/m0/s1
InChIKeyROTAJWGNNIWALG-XZOQPEGZSA-N
MW496.62 g/mol
LogP4.38
Rot. Bonds7

About 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide (PubChem CID 90354659) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide
PubChem CID90354659
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1-c1ccc(-c2nccn2C)cc1
InChIInChI=1S/C28H32N8O/c1-17-21(18-7-9-19(10-8-18)28-31-13-14-36(28)2)11-12-25(33-17)35-24-15-20(16-32-26(24)27(30)37)34-23-6-4-3-5-22(23)29/h7-16,22-23,34H,3-6,29H2,1-2H3,(H2,30,37)(H,33,35)/t22-,23+/m0/s1
InChIKeyROTAJWGNNIWALG-XZOQPEGZSA-N
XLogP4.38
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide (CID 90354659) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide is Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1-c1ccc(-c2nccn2C)cc1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide?
The InChIKey is ROTAJWGNNIWALG-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H32N8O/c1-17-21(18-7-9-19(10-8-18)28-31-13-14-36(28)2)11-12-25(33-17)35-24-15-20(16-32-26(24)27(30)37)34-23-6-4-3-5-22(23)29/h7-16,22-23,34H,3-6,29H2,1-2H3,(H2,30,37)(H,33,35)/t22-,23+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-methyl-5-[4-(1-methylimidazol-2-yl)phenyl]-2-pyridinyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 90354659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).