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

C21H29N7O5S — CID 59199881

IUPAC2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide
SMILESCC(C)C[C@@H](Nc1ncc(C(N)=O)c(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1)C(N)=O
InChIInChI=1S/C21H29N7O5S/c1-13(2)11-17(19(23)30)26-21-24-12-16(18(22)29)20(27-21)25-14-3-5-15(6-4-14)34(31,32)28-7-9-33-10-8-28/h3-6,12-13,17H,7-11H2,1-2H3,(H2,22,29)(H2,23,30)(H2,24,25,26,27)/t17-/m1/s1
InChIKeyZGZKIFJZVYLLAF-QGZVFWFLSA-N
MW491.57 g/mol
LogP0.65
Rot. Bonds10

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

2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide (PubChem CID 59199881) has the molecular formula C21H29N7O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide
PubChem CID59199881
Molecular FormulaC21H29N7O5S
Molecular Weight491.57 g/mol
Exact Mass491.20
IUPAC Name2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide
SMILESCC(C)C[C@@H](Nc1ncc(C(N)=O)c(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1)C(N)=O
InChIInChI=1S/C21H29N7O5S/c1-13(2)11-17(19(23)30)26-21-24-12-16(18(22)29)20(27-21)25-14-3-5-15(6-4-14)34(31,32)28-7-9-33-10-8-28/h3-6,12-13,17H,7-11H2,1-2H3,(H2,22,29)(H2,23,30)(H2,24,25,26,27)/t17-/m1/s1
InChIKeyZGZKIFJZVYLLAF-QGZVFWFLSA-N
XLogP0.65
TPSA182.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide (CID 59199881) is 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide is CC(C)C[C@@H](Nc1ncc(C(N)=O)c(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1)C(N)=O.
What is the InChIKey of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide?
The InChIKey is ZGZKIFJZVYLLAF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N7O5S/c1-13(2)11-17(19(23)30)26-21-24-12-16(18(22)29)20(27-21)25-14-3-5-15(6-4-14)34(31,32)28-7-9-33-10-8-28/h3-6,12-13,17H,7-11H2,1-2H3,(H2,22,29)(H2,23,30)(H2,24,25,26,27)/t17-/m1/s1.
What are the key properties of 2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide?
2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 0.65, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59199881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).