6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide

C22H24FN7O — CID 67776986

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2ncccn2)c1
InChIInChI=1S/C22H24FN7O/c23-16-12-15(19(25)31)21(30-22(16)29-18-8-2-1-7-17(18)24)28-14-6-3-5-13(11-14)20-26-9-4-10-27-20/h3-6,9-12,17-18H,1-2,7-8,24H2,(H2,25,31)(H2,28,29,30)/t17-,18+/m0/s1
InChIKeyFYMPIKGMARLLDB-ZWKOTPCHSA-N
MW421.48 g/mol
LogP3.20
Rot. Bonds6

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide

6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide (PubChem CID 67776986) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
PubChem CID67776986
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2ncccn2)c1
InChIInChI=1S/C22H24FN7O/c23-16-12-15(19(25)31)21(30-22(16)29-18-8-2-1-7-17(18)24)28-14-6-3-5-13(11-14)20-26-9-4-10-27-20/h3-6,9-12,17-18H,1-2,7-8,24H2,(H2,25,31)(H2,28,29,30)/t17-,18+/m0/s1
InChIKeyFYMPIKGMARLLDB-ZWKOTPCHSA-N
XLogP3.20
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide (CID 67776986) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide is NC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2ncccn2)c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
The InChIKey is FYMPIKGMARLLDB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H24FN7O/c23-16-12-15(19(25)31)21(30-22(16)29-18-8-2-1-7-17(18)24)28-14-6-3-5-13(11-14)20-26-9-4-10-27-20/h3-6,9-12,17-18H,1-2,7-8,24H2,(H2,25,31)(H2,28,29,30)/t17-,18+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 67776986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).