7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C31H33Cl3FN7O4 — CID 135317520

IUPAC7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)c(Cl)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C31H33Cl3FN7O4/c1-39(2)11-5-6-25(43)40-12-9-20(10-13-40)42-29-18(16-36-30(38-29)37-19-7-8-22(35)21(32)14-19)17-41(31(42)44)28-26(33)23(45-3)15-24(46-4)27(28)34/h5-8,14-16,20H,9-13,17H2,1-4H3,(H,36,37,38)/b6-5+
InChIKeyIFWKMSUHQSMDAU-AATRIKPKSA-N
MW693.01 g/mol
LogP6.39
Rot. Bonds9

About 7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135317520) has the molecular formula C31H33Cl3FN7O4 and a molecular weight of 693.01 g/mol. Its IUPAC name is 7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID135317520
Molecular FormulaC31H33Cl3FN7O4
Molecular Weight693.01 g/mol
Exact Mass691.16
IUPAC Name7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)c(Cl)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C31H33Cl3FN7O4/c1-39(2)11-5-6-25(43)40-12-9-20(10-13-40)42-29-18(16-36-30(38-29)37-19-7-8-22(35)21(32)14-19)17-41(31(42)44)28-26(33)23(45-3)15-24(46-4)27(28)34/h5-8,14-16,20H,9-13,17H2,1-4H3,(H,36,37,38)/b6-5+
InChIKeyIFWKMSUHQSMDAU-AATRIKPKSA-N
XLogP6.39
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.01
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one 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 7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135317520) is 7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)c(Cl)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl.
What is the InChIKey of 7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is IFWKMSUHQSMDAU-AATRIKPKSA-N. The full InChI is InChI=1S/C31H33Cl3FN7O4/c1-39(2)11-5-6-25(43)40-12-9-20(10-13-40)42-29-18(16-36-30(38-29)37-19-7-8-22(35)21(32)14-19)17-41(31(42)44)28-26(33)23(45-3)15-24(46-4)27(28)34/h5-8,14-16,20H,9-13,17H2,1-4H3,(H,36,37,38)/b6-5+.
What are the key properties of 7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 693.01 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluoroanilino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135317520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).