(E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide

C34H35F2N7O4 — CID 166876107

IUPAC(E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(Nc4ccccc4)nc3N(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)C2=O)c1F
InChIInChI=1S/C34H35F2N7O4/c1-21(22-11-9-14-25(17-22)38-28(44)15-10-16-41(2)3)43-32-23(19-37-33(40-32)39-24-12-7-6-8-13-24)20-42(34(43)45)31-29(35)26(46-4)18-27(47-5)30(31)36/h6-15,17-19,21H,16,20H2,1-5H3,(H,38,44)(H,37,39,40)/b15-10+
InChIKeyMRFBFPIOGLJOJX-XNTDXEJSSA-N
MW643.70 g/mol
LogP6.28
Rot. Bonds11

About (E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 166876107) has the molecular formula C34H35F2N7O4 and a molecular weight of 643.70 g/mol. Its IUPAC name is (E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID166876107
Molecular FormulaC34H35F2N7O4
Molecular Weight643.70 g/mol
Exact Mass643.27
IUPAC Name(E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(Nc4ccccc4)nc3N(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)C2=O)c1F
InChIInChI=1S/C34H35F2N7O4/c1-21(22-11-9-14-25(17-22)38-28(44)15-10-16-41(2)3)43-32-23(19-37-33(40-32)39-24-12-7-6-8-13-24)20-42(34(43)45)31-29(35)26(46-4)18-27(47-5)30(31)36/h6-15,17-19,21H,16,20H2,1-5H3,(H,38,44)(H,37,39,40)/b15-10+
InChIKeyMRFBFPIOGLJOJX-XNTDXEJSSA-N
XLogP6.28
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.70
LogP ≤ 56.28
H-Bond Donors ≤ 52
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)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 166876107) is (E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide is COc1cc(OC)c(F)c(N2Cc3cnc(Nc4ccccc4)nc3N(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)C2=O)c1F.
What is the InChIKey of (E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is MRFBFPIOGLJOJX-XNTDXEJSSA-N. The full InChI is InChI=1S/C34H35F2N7O4/c1-21(22-11-9-14-25(17-22)38-28(44)15-10-16-41(2)3)43-32-23(19-37-33(40-32)39-24-12-7-6-8-13-24)20-42(34(43)45)31-29(35)26(46-4)18-27(47-5)30(31)36/h6-15,17-19,21H,16,20H2,1-5H3,(H,38,44)(H,37,39,40)/b15-10+.
What are the key properties of (E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 643.70 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 166876107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).