6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide

C22H29FN6O2 — CID 56599747

IUPAC6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(NC2CCCC[C@@H]2N)nc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H29FN6O2/c23-17-13-16(20(25)30)21(28-22(17)27-19-4-2-1-3-18(19)24)26-14-5-7-15(8-6-14)29-9-11-31-12-10-29/h5-8,13,18-19H,1-4,9-12,24H2,(H2,25,30)(H2,26,27,28)/t18-,19?/m0/s1
InChIKeyYOOHVEQQDXVXBL-OYKVQYDMSA-N
MW428.51 g/mol
LogP2.58
Rot. Bonds6

About 6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide

6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide (PubChem CID 56599747) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
PubChem CID56599747
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(NC2CCCC[C@@H]2N)nc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H29FN6O2/c23-17-13-16(20(25)30)21(28-22(17)27-19-4-2-1-3-18(19)24)26-14-5-7-15(8-6-14)29-9-11-31-12-10-29/h5-8,13,18-19H,1-4,9-12,24H2,(H2,25,30)(H2,26,27,28)/t18-,19?/m0/s1
InChIKeyYOOHVEQQDXVXBL-OYKVQYDMSA-N
XLogP2.58
TPSA118.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide?
The IUPAC name of 6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide (CID 56599747) is 6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide?
The canonical SMILES for 6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide is NC(=O)c1cc(F)c(NC2CCCC[C@@H]2N)nc1Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide?
The InChIKey is YOOHVEQQDXVXBL-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H29FN6O2/c23-17-13-16(20(25)30)21(28-22(17)27-19-4-2-1-3-18(19)24)26-14-5-7-15(8-6-14)29-9-11-31-12-10-29/h5-8,13,18-19H,1-4,9-12,24H2,(H2,25,30)(H2,26,27,28)/t18-,19?/m0/s1.
What are the key properties of 6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide?
6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 56599747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).