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

C21H30N6O2 — CID 71547911

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESCc1cc(C(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1
InChIInChI=1S/C21H30N6O2/c1-12-8-13(21(2,3)29)9-18(25-12)27-17-10-14(11-24-19(17)20(23)28)26-16-7-5-4-6-15(16)22/h8-11,15-16,26,29H,4-7,22H2,1-3H3,(H2,23,28)(H,25,27)/t15-,16+/m0/s1
InChIKeyGAKAFNUKJGXLLC-JKSUJKDBSA-N
MW398.51 g/mol
LogP2.54
Rot. Bonds6

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

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide (PubChem CID 71547911) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
PubChem CID71547911
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESCc1cc(C(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1
InChIInChI=1S/C21H30N6O2/c1-12-8-13(21(2,3)29)9-18(25-12)27-17-10-14(11-24-19(17)20(23)28)26-16-7-5-4-6-15(16)22/h8-11,15-16,26,29H,4-7,22H2,1-3H3,(H2,23,28)(H,25,27)/t15-,16+/m0/s1
InChIKeyGAKAFNUKJGXLLC-JKSUJKDBSA-N
XLogP2.54
TPSA139.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide (CID 71547911) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide is Cc1cc(C(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
The InChIKey is GAKAFNUKJGXLLC-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-12-8-13(21(2,3)29)9-18(25-12)27-17-10-14(11-24-19(17)20(23)28)26-16-7-5-4-6-15(16)22/h8-11,15-16,26,29H,4-7,22H2,1-3H3,(H2,23,28)(H,25,27)/t15-,16+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 71547911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).