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

C30H35N9O2 — CID 156715760

IUPAC(E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESC/N=C/C(=C\N)Nc1ncc2c(n1)N(c1cccc(N(C)C(=O)/C=C/CN(C)C)c1)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C30H35N9O2/c1-32-19-24(17-31)34-29-33-18-23-21-38(20-22-10-6-5-7-11-22)30(41)39(28(23)35-29)26-13-8-12-25(16-26)37(4)27(40)14-9-15-36(2)3/h5-14,16-19H,15,20-21,31H2,1-4H3,(H,33,34,35)/b14-9+,24-17+,32-19+
InChIKeyHHYCFKPZIIGUGL-IMZAFVDGSA-N
MW553.67 g/mol
LogP3.74
Rot. Bonds10

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

(E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 156715760) 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]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID156715760
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]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESC/N=C/C(=C\N)Nc1ncc2c(n1)N(c1cccc(N(C)C(=O)/C=C/CN(C)C)c1)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C30H35N9O2/c1-32-19-24(17-31)34-29-33-18-23-21-38(20-22-10-6-5-7-11-22)30(41)39(28(23)35-29)26-13-8-12-25(16-26)37(4)27(40)14-9-15-36(2)3/h5-14,16-19H,15,20-21,31H2,1-4H3,(H,33,34,35)/b14-9+,24-17+,32-19+
InChIKeyHHYCFKPZIIGUGL-IMZAFVDGSA-N
XLogP3.74
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 53.74
H-Bond Donors ≤ 52
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]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 156715760) is (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is C/N=C/C(=C\N)Nc1ncc2c(n1)N(c1cccc(N(C)C(=O)/C=C/CN(C)C)c1)C(=O)N(Cc1ccccc1)C2.
What is the InChIKey of (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is HHYCFKPZIIGUGL-IMZAFVDGSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-32-19-24(17-31)34-29-33-18-23-21-38(20-22-10-6-5-7-11-22)30(41)39(28(23)35-29)26-13-8-12-25(16-26)37(4)27(40)14-9-15-36(2)3/h5-14,16-19H,15,20-21,31H2,1-4H3,(H,33,34,35)/b14-9+,24-17+,32-19+.
What are the key properties of (E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[3-[7-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 553.67 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 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]-3-benzyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 156715760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).