(E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide

C30H35N9O2 — CID 156715740

IUPAC(E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESC/N=C/C(=C\N)Nc1ncc2c(n1)N(c1cccc(NC(=O)/C=C/CN(C)C)c1)C(=O)N(C(C)c1ccccc1)C2
InChIInChI=1S/C30H35N9O2/c1-21(22-10-6-5-7-11-22)38-20-23-18-33-29(35-25(17-31)19-32-2)36-28(23)39(30(38)41)26-13-8-12-24(16-26)34-27(40)14-9-15-37(3)4/h5-14,16-19,21H,15,20,31H2,1-4H3,(H,34,40)(H,33,35,36)/b14-9+,25-17+,32-19+
InChIKeyNZOSJHNQEGNBPT-BAANQSQESA-N
MW553.67 g/mol
LogP4.28
Rot. Bonds10

About (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 156715740) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID156715740
Molecular FormulaC30H35N9O2
Molecular Weight553.67 g/mol
Exact Mass553.29
IUPAC Name(E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESC/N=C/C(=C\N)Nc1ncc2c(n1)N(c1cccc(NC(=O)/C=C/CN(C)C)c1)C(=O)N(C(C)c1ccccc1)C2
InChIInChI=1S/C30H35N9O2/c1-21(22-10-6-5-7-11-22)38-20-23-18-33-29(35-25(17-31)19-32-2)36-28(23)39(30(38)41)26-13-8-12-24(16-26)34-27(40)14-9-15-37(3)4/h5-14,16-19,21H,15,20,31H2,1-4H3,(H,34,40)(H,33,35,36)/b14-9+,25-17+,32-19+
InChIKeyNZOSJHNQEGNBPT-BAANQSQESA-N
XLogP4.28
TPSA132.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 156715740) is (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide is C/N=C/C(=C\N)Nc1ncc2c(n1)N(c1cccc(NC(=O)/C=C/CN(C)C)c1)C(=O)N(C(C)c1ccccc1)C2.
What is the InChIKey of (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is NZOSJHNQEGNBPT-BAANQSQESA-N. The full InChI is InChI=1S/C30H35N9O2/c1-21(22-10-6-5-7-11-22)38-20-23-18-33-29(35-25(17-31)19-32-2)36-28(23)39(30(38)41)26-13-8-12-24(16-26)34-27(40)14-9-15-37(3)4/h5-14,16-19,21H,15,20,31H2,1-4H3,(H,34,40)(H,33,35,36)/b14-9+,25-17+,32-19+.
What are the key properties of (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 553.67 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-2-oxo-3-(1-phenylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 156715740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).