2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide

C20H24N8O2 — CID 59199699

IUPAC2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESCC(C)C[C@@H](Nc1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)cc2)n1)C(N)=O
InChIInChI=1S/C20H24N8O2/c1-12(2)10-16(18(22)30)26-20-23-11-15(17(21)29)19(27-20)25-13-4-6-14(7-5-13)28-9-3-8-24-28/h3-9,11-12,16H,10H2,1-2H3,(H2,21,29)(H2,22,30)(H2,23,25,26,27)/t16-/m1/s1
InChIKeyWVDIIPZVWKLMJD-MRXNPFEDSA-N
MW408.47 g/mol
LogP1.82
Rot. Bonds9

About 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide

2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 59199699) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID59199699
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESCC(C)C[C@@H](Nc1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)cc2)n1)C(N)=O
InChIInChI=1S/C20H24N8O2/c1-12(2)10-16(18(22)30)26-20-23-11-15(17(21)29)19(27-20)25-13-4-6-14(7-5-13)28-9-3-8-24-28/h3-9,11-12,16H,10H2,1-2H3,(H2,21,29)(H2,22,30)(H2,23,25,26,27)/t16-/m1/s1
InChIKeyWVDIIPZVWKLMJD-MRXNPFEDSA-N
XLogP1.82
TPSA153.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (CID 59199699) is 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is CC(C)C[C@@H](Nc1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)cc2)n1)C(N)=O.
What is the InChIKey of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is WVDIIPZVWKLMJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-12(2)10-16(18(22)30)26-20-23-11-15(17(21)29)19(27-20)25-13-4-6-14(7-5-13)28-9-3-8-24-28/h3-9,11-12,16H,10H2,1-2H3,(H2,21,29)(H2,22,30)(H2,23,25,26,27)/t16-/m1/s1.
What are the key properties of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 408.47 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59199699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).