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

C22H28N8O — CID 46184610

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cc(C)n(-c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cc2)n1
InChIInChI=1S/C22H28N8O/c1-13-11-14(2)30(29-13)16-9-7-15(8-10-16)26-21-17(20(24)31)12-25-22(28-21)27-19-6-4-3-5-18(19)23/h7-12,18-19H,3-6,23H2,1-2H3,(H2,24,31)(H2,25,26,27,28)/t18-,19+/m0/s1
InChIKeyBXISXFNLSNTGGS-RBUKOAKNSA-N
MW420.52 g/mol
LogP2.80
Rot. Bonds6

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 46184610) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID46184610
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cc(C)n(-c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cc2)n1
InChIInChI=1S/C22H28N8O/c1-13-11-14(2)30(29-13)16-9-7-15(8-10-16)26-21-17(20(24)31)12-25-22(28-21)27-19-6-4-3-5-18(19)23/h7-12,18-19H,3-6,23H2,1-2H3,(H2,24,31)(H2,25,26,27,28)/t18-,19+/m0/s1
InChIKeyBXISXFNLSNTGGS-RBUKOAKNSA-N
XLogP2.80
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide (CID 46184610) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide is Cc1cc(C)n(-c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cc2)n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is BXISXFNLSNTGGS-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H28N8O/c1-13-11-14(2)30(29-13)16-9-7-15(8-10-16)26-21-17(20(24)31)12-25-22(28-21)27-19-6-4-3-5-18(19)23/h7-12,18-19H,3-6,23H2,1-2H3,(H2,24,31)(H2,25,26,27,28)/t18-,19+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3,5-dimethylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 46184610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).