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

C23H34N6O2 — CID 118733358

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESCc1cc(CCC(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1
InChIInChI=1S/C23H34N6O2/c1-14-10-15(8-9-23(2,3)31)11-20(27-14)29-19-12-16(13-26-21(19)22(25)30)28-18-7-5-4-6-17(18)24/h10-13,17-18,28,31H,4-9,24H2,1-3H3,(H2,25,30)(H,27,29)/t17-,18+/m0/s1
InChIKeyDXXJEYYXOKYVIX-ZWKOTPCHSA-N
MW426.57 g/mol
LogP3.01
Rot. Bonds8

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

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide (PubChem CID 118733358) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
PubChem CID118733358
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESCc1cc(CCC(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1
InChIInChI=1S/C23H34N6O2/c1-14-10-15(8-9-23(2,3)31)11-20(27-14)29-19-12-16(13-26-21(19)22(25)30)28-18-7-5-4-6-17(18)24/h10-13,17-18,28,31H,4-9,24H2,1-3H3,(H2,25,30)(H,27,29)/t17-,18+/m0/s1
InChIKeyDXXJEYYXOKYVIX-ZWKOTPCHSA-N
XLogP3.01
TPSA139.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.01
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-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide (CID 118733358) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide is Cc1cc(CCC(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-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
The InChIKey is DXXJEYYXOKYVIX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-14-10-15(8-9-23(2,3)31)11-20(27-14)29-19-12-16(13-26-21(19)22(25)30)28-18-7-5-4-6-17(18)24/h10-13,17-18,28,31H,4-9,24H2,1-3H3,(H2,25,30)(H,27,29)/t17-,18+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[4-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 3.01, 8 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-(3-hydroxy-3-methylbutyl)-6-methyl-2-pyridinyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 118733358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).