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

C15H22N8O — CID 57471978

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cn1
InChIInChI=1S/C15H22N8O/c1-23-8-9(6-19-23)20-14-10(13(17)24)7-18-15(22-14)21-12-5-3-2-4-11(12)16/h6-8,11-12H,2-5,16H2,1H3,(H2,17,24)(H2,18,20,21,22)/t11-,12+/m0/s1
InChIKeyOOIPJAPXTXTRSU-NWDGAFQWSA-N
MW330.40 g/mol
LogP0.73
Rot. Bonds5

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 57471978) has the molecular formula C15H22N8O and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID57471978
Molecular FormulaC15H22N8O
Molecular Weight330.40 g/mol
Exact Mass330.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cn1
InChIInChI=1S/C15H22N8O/c1-23-8-9(6-19-23)20-14-10(13(17)24)7-18-15(22-14)21-12-5-3-2-4-11(12)16/h6-8,11-12H,2-5,16H2,1H3,(H2,17,24)(H2,18,20,21,22)/t11-,12+/m0/s1
InChIKeyOOIPJAPXTXTRSU-NWDGAFQWSA-N
XLogP0.73
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 50.73
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-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 57471978) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is Cn1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cn1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is OOIPJAPXTXTRSU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H22N8O/c1-23-8-9(6-19-23)20-14-10(13(17)24)7-18-15(22-14)21-12-5-3-2-4-11(12)16/h6-8,11-12H,2-5,16H2,1H3,(H2,17,24)(H2,18,20,21,22)/t11-,12+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 330.40 g/mol, XLogP of 0.73, 5 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-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57471978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).