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

C31H34Cl2FN7O4 — CID 135317791

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C31H34Cl2FN7O4/c1-38(2)13-5-6-25(42)39-14-11-22(12-15-39)41-29-19(17-35-30(37-29)36-21-9-7-20(34)8-10-21)18-40(31(41)43)28-26(32)23(44-3)16-24(45-4)27(28)33/h5-10,16-17,22H,11-15,18H2,1-4H3,(H,35,36,37)/b6-5+
InChIKeyPHTNPGCZALDYLD-AATRIKPKSA-N
MW658.56 g/mol
LogP5.74
Rot. Bonds9

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

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135317791) has the molecular formula C31H34Cl2FN7O4 and a molecular weight of 658.56 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID135317791
Molecular FormulaC31H34Cl2FN7O4
Molecular Weight658.56 g/mol
Exact Mass657.20
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C31H34Cl2FN7O4/c1-38(2)13-5-6-25(42)39-14-11-22(12-15-39)41-29-19(17-35-30(37-29)36-21-9-7-20(34)8-10-21)18-40(31(41)43)28-26(32)23(44-3)16-24(45-4)27(28)33/h5-10,16-17,22H,11-15,18H2,1-4H3,(H,35,36,37)/b6-5+
InChIKeyPHTNPGCZALDYLD-AATRIKPKSA-N
XLogP5.74
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
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 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135317791) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is PHTNPGCZALDYLD-AATRIKPKSA-N. The full InChI is InChI=1S/C31H34Cl2FN7O4/c1-38(2)13-5-6-25(42)39-14-11-22(12-15-39)41-29-19(17-35-30(37-29)36-21-9-7-20(34)8-10-21)18-40(31(41)43)28-26(32)23(44-3)16-24(45-4)27(28)33/h5-10,16-17,22H,11-15,18H2,1-4H3,(H,35,36,37)/b6-5+.
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 658.56 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoroanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135317791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).