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

C22H32N6O2 — CID 118733352

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESCc1cc(CC(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1
InChIInChI=1S/C22H32N6O2/c1-13-8-14(11-22(2,3)30)9-19(26-13)28-18-10-15(12-25-20(18)21(24)29)27-17-7-5-4-6-16(17)23/h8-10,12,16-17,27,30H,4-7,11,23H2,1-3H3,(H2,24,29)(H,26,28)/t16-,17+/m0/s1
InChIKeyKCBDSUFULWMYMV-DLBZAZTESA-N
MW412.54 g/mol
LogP2.62
Rot. Bonds7

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

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide (PubChem CID 118733352) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
PubChem CID118733352
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESCc1cc(CC(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1
InChIInChI=1S/C22H32N6O2/c1-13-8-14(11-22(2,3)30)9-19(26-13)28-18-10-15(12-25-20(18)21(24)29)27-17-7-5-4-6-16(17)23/h8-10,12,16-17,27,30H,4-7,11,23H2,1-3H3,(H2,24,29)(H,26,28)/t16-,17+/m0/s1
InChIKeyKCBDSUFULWMYMV-DLBZAZTESA-N
XLogP2.62
TPSA139.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.62
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-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide (CID 118733352) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide is Cc1cc(CC(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-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
The InChIKey is KCBDSUFULWMYMV-DLBZAZTESA-N. The full InChI is InChI=1S/C22H32N6O2/c1-13-8-14(11-22(2,3)30)9-19(26-13)28-18-10-15(12-25-20(18)21(24)29)27-17-7-5-4-6-16(17)23/h8-10,12,16-17,27,30H,4-7,11,23H2,1-3H3,(H2,24,29)(H,26,28)/t16-,17+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(2-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.62, 7 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-hydroxy-2-methylpropyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 118733352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).