(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide

C29H31N7O2 — CID 76900810

IUPAC(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide
SMILESCCC(Nc1nc(N)nc(C)c1/C=C/C(=O)NC1CC1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H31N7O2/c1-4-22(33-26-21(18(3)31-29(30)35-26)15-16-24(37)32-19-13-14-19)27-34-23-12-8-9-17(2)25(23)28(38)36(27)20-10-6-5-7-11-20/h5-12,15-16,19,22H,4,13-14H2,1-3H3,(H,32,37)(H3,30,31,33,35)/b16-15+
InChIKeyDVCNZNHOMLWESB-FOCLMDBBSA-N
MW509.61 g/mol
LogP4.23
Rot. Bonds8

About (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide

(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide (PubChem CID 76900810) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide
PubChem CID76900810
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide
SMILESCCC(Nc1nc(N)nc(C)c1/C=C/C(=O)NC1CC1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H31N7O2/c1-4-22(33-26-21(18(3)31-29(30)35-26)15-16-24(37)32-19-13-14-19)27-34-23-12-8-9-17(2)25(23)28(38)36(27)20-10-6-5-7-11-20/h5-12,15-16,19,22H,4,13-14H2,1-3H3,(H,32,37)(H3,30,31,33,35)/b16-15+
InChIKeyDVCNZNHOMLWESB-FOCLMDBBSA-N
XLogP4.23
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide (CID 76900810) is (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide is CCC(Nc1nc(N)nc(C)c1/C=C/C(=O)NC1CC1)c1nc2cccc(C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide?
The InChIKey is DVCNZNHOMLWESB-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-4-22(33-26-21(18(3)31-29(30)35-26)15-16-24(37)32-19-13-14-19)27-34-23-12-8-9-17(2)25(23)28(38)36(27)20-10-6-5-7-11-20/h5-12,15-16,19,22H,4,13-14H2,1-3H3,(H,32,37)(H3,30,31,33,35)/b16-15+.
What are the key properties of (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide?
(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide has a molecular weight of 509.61 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 76900810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).