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

C23H27N7O — CID 121332035

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1-c1ccncc1
InChIInChI=1S/C23H27N7O/c1-14-17(15-8-10-26-11-9-15)6-7-21(28-14)30-20-12-16(13-27-22(20)23(25)31)29-19-5-3-2-4-18(19)24/h6-13,18-19,29H,2-5,24H2,1H3,(H2,25,31)(H,28,30)/t18-,19+/m0/s1
InChIKeyYYPLUISGWISHAO-RBUKOAKNSA-N
MW417.52 g/mol
LogP3.37
Rot. Bonds6

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

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide (PubChem CID 121332035) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide
PubChem CID121332035
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide
SMILESCc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1-c1ccncc1
InChIInChI=1S/C23H27N7O/c1-14-17(15-8-10-26-11-9-15)6-7-21(28-14)30-20-12-16(13-27-22(20)23(25)31)29-19-5-3-2-4-18(19)24/h6-13,18-19,29H,2-5,24H2,1H3,(H2,25,31)(H,28,30)/t18-,19+/m0/s1
InChIKeyYYPLUISGWISHAO-RBUKOAKNSA-N
XLogP3.37
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide (CID 121332035) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide is Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)ccc1-c1ccncc1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide?
The InChIKey is YYPLUISGWISHAO-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H27N7O/c1-14-17(15-8-10-26-11-9-15)6-7-21(28-14)30-20-12-16(13-27-22(20)23(25)31)29-19-5-3-2-4-18(19)24/h6-13,18-19,29H,2-5,24H2,1H3,(H2,25,31)(H,28,30)/t18-,19+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(6-methyl-5-pyridin-4-yl-2-pyridinyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 121332035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).