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

C21H23FN6O — CID 57334633

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2ncccc2c1
InChIInChI=1S/C21H23FN6O/c22-15-11-14(19(24)29)20(28-21(15)27-18-6-2-1-5-16(18)23)26-13-7-8-17-12(10-13)4-3-9-25-17/h3-4,7-11,16,18H,1-2,5-6,23H2,(H2,24,29)(H2,26,27,28)/t16-,18+/m0/s1
InChIKeyKXKBQUSNIISTQD-FUHWJXTLSA-N
MW394.45 g/mol
LogP3.29
Rot. Bonds5

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

6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide (PubChem CID 57334633) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide
PubChem CID57334633
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2ncccc2c1
InChIInChI=1S/C21H23FN6O/c22-15-11-14(19(24)29)20(28-21(15)27-18-6-2-1-5-16(18)23)26-13-7-8-17-12(10-13)4-3-9-25-17/h3-4,7-11,16,18H,1-2,5-6,23H2,(H2,24,29)(H2,26,27,28)/t16-,18+/m0/s1
InChIKeyKXKBQUSNIISTQD-FUHWJXTLSA-N
XLogP3.29
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide (CID 57334633) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide is NC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2ncccc2c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide?
The InChIKey is KXKBQUSNIISTQD-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H23FN6O/c22-15-11-14(19(24)29)20(28-21(15)27-18-6-2-1-5-16(18)23)26-13-7-8-17-12(10-13)4-3-9-25-17/h3-4,7-11,16,18H,1-2,5-6,23H2,(H2,24,29)(H2,26,27,28)/t16-,18+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(quinolin-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 57334633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).