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

C19H22ClN9O — CID 71577445

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1Cl
InChIInChI=1S/C19H22ClN9O/c20-16-14(6-3-7-15(16)29-24-8-9-25-29)26-18-11(17(22)30)10-23-19(28-18)27-13-5-2-1-4-12(13)21/h3,6-10,12-13H,1-2,4-5,21H2,(H2,22,30)(H2,23,26,27,28)/t12-,13+/m0/s1
InChIKeyIHYXEIRPFGHDHC-QWHCGFSZSA-N
MW427.90 g/mol
LogP2.23
Rot. Bonds6

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 71577445) has the molecular formula C19H22ClN9O and a molecular weight of 427.90 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID71577445
Molecular FormulaC19H22ClN9O
Molecular Weight427.90 g/mol
Exact Mass427.16
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1Cl
InChIInChI=1S/C19H22ClN9O/c20-16-14(6-3-7-15(16)29-24-8-9-25-29)26-18-11(17(22)30)10-23-19(28-18)27-13-5-2-1-4-12(13)21/h3,6-10,12-13H,1-2,4-5,21H2,(H2,22,30)(H2,23,26,27,28)/t12-,13+/m0/s1
InChIKeyIHYXEIRPFGHDHC-QWHCGFSZSA-N
XLogP2.23
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 52.23
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-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 71577445) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1Cl.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is IHYXEIRPFGHDHC-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H22ClN9O/c20-16-14(6-3-7-15(16)29-24-8-9-25-29)26-18-11(17(22)30)10-23-19(28-18)27-13-5-2-1-4-12(13)21/h3,6-10,12-13H,1-2,4-5,21H2,(H2,22,30)(H2,23,26,27,28)/t12-,13+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 427.90 g/mol, XLogP of 2.23, 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-[2-chloro-3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71577445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).