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

C21H26N8O — CID 46184609

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1ccn(-c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cc2)n1
InChIInChI=1S/C21H26N8O/c1-13-10-11-29(28-13)15-8-6-14(7-9-15)25-20-16(19(23)30)12-24-21(27-20)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H2,23,30)(H2,24,25,26,27)/t17-,18+/m0/s1
InChIKeyHLPYRIIXSAUFDR-ZWKOTPCHSA-N
MW406.49 g/mol
LogP2.50
Rot. Bonds6

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 46184609) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID46184609
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1ccn(-c2ccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cc2)n1
InChIInChI=1S/C21H26N8O/c1-13-10-11-29(28-13)15-8-6-14(7-9-15)25-20-16(19(23)30)12-24-21(27-20)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H2,23,30)(H2,24,25,26,27)/t17-,18+/m0/s1
InChIKeyHLPYRIIXSAUFDR-ZWKOTPCHSA-N
XLogP2.50
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide (CID 46184609) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide is Cc1ccn(-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-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is HLPYRIIXSAUFDR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26N8O/c1-13-10-11-29(28-13)15-8-6-14(7-9-15)25-20-16(19(23)30)12-24-21(27-20)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H2,23,30)(H2,24,25,26,27)/t17-,18+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(3-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.50, 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-methylpyrazol-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 46184609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).