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

C20H25N9O — CID 44518994

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc(-n2nccn2)c1
InChIInChI=1S/C20H25N9O/c1-12-8-13(10-14(9-12)29-24-6-7-25-29)26-19-15(18(22)30)11-23-20(28-19)27-17-5-3-2-4-16(17)21/h6-11,16-17H,2-5,21H2,1H3,(H2,22,30)(H2,23,26,27,28)/t16-,17+/m0/s1
InChIKeyVSZBFSAGOGZNAC-DLBZAZTESA-N
MW407.48 g/mol
LogP1.89
Rot. Bonds6

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44518994) has the molecular formula C20H25N9O and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44518994
Molecular FormulaC20H25N9O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc(-n2nccn2)c1
InChIInChI=1S/C20H25N9O/c1-12-8-13(10-14(9-12)29-24-6-7-25-29)26-19-15(18(22)30)11-23-20(28-19)27-17-5-3-2-4-16(17)21/h6-11,16-17H,2-5,21H2,1H3,(H2,22,30)(H2,23,26,27,28)/t16-,17+/m0/s1
InChIKeyVSZBFSAGOGZNAC-DLBZAZTESA-N
XLogP1.89
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.89
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-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 44518994) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc(-n2nccn2)c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is VSZBFSAGOGZNAC-DLBZAZTESA-N. The full InChI is InChI=1S/C20H25N9O/c1-12-8-13(10-14(9-12)29-24-6-7-25-29)26-19-15(18(22)30)11-23-20(28-19)27-17-5-3-2-4-16(17)21/h6-11,16-17H,2-5,21H2,1H3,(H2,22,30)(H2,23,26,27,28)/t16-,17+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 407.48 g/mol, XLogP of 1.89, 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-methyl-5-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44518994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).