2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C19H22FN9O — CID 44518998

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(-n2nccn2)c1
InChIInChI=1S/C19H22FN9O/c20-11-7-12(9-13(8-11)29-24-5-6-25-29)26-18-14(17(22)30)10-23-19(28-18)27-16-4-2-1-3-15(16)21/h5-10,15-16H,1-4,21H2,(H2,22,30)(H2,23,26,27,28)/t15-,16+/m0/s1
InChIKeyAJGZVQWNYPPGOW-JKSUJKDBSA-N
MW411.45 g/mol
LogP1.72
Rot. Bonds6

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44518998) has the molecular formula C19H22FN9O and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44518998
Molecular FormulaC19H22FN9O
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(-n2nccn2)c1
InChIInChI=1S/C19H22FN9O/c20-11-7-12(9-13(8-11)29-24-5-6-25-29)26-18-14(17(22)30)10-23-19(28-18)27-16-4-2-1-3-15(16)21/h5-10,15-16H,1-4,21H2,(H2,22,30)(H2,23,26,27,28)/t15-,16+/m0/s1
InChIKeyAJGZVQWNYPPGOW-JKSUJKDBSA-N
XLogP1.72
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 44518998) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(-n2nccn2)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is AJGZVQWNYPPGOW-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H22FN9O/c20-11-7-12(9-13(8-11)29-24-5-6-25-29)26-18-14(17(22)30)10-23-19(28-18)27-16-4-2-1-3-15(16)21/h5-10,15-16H,1-4,21H2,(H2,22,30)(H2,23,26,27,28)/t15-,16+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 411.45 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-fluoro-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44518998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).