(E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one

C38H28F6N6O2 — CID 118120194

IUPAC(E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccccc2)n(Cc2ccccc2)c2ncnc(OCc3ccccc3)c12)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1
InChIInChI=1S/C38H28F6N6O2/c39-37(40,41)33-27-18-19-49(21-29(27)47-36(48-33)38(42,43)44)30(51)17-16-28-31-34(45-23-46-35(31)52-22-25-12-6-2-7-13-25)50(20-24-10-4-1-5-11-24)32(28)26-14-8-3-9-15-26/h1-17,23H,18-22H2/b17-16+
InChIKeyRMZRCHYEWKNKJY-WUKNDPDISA-N
MW714.67 g/mol
LogP8.15
Rot. Bonds8

About (E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one

(E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one (PubChem CID 118120194) has the molecular formula C38H28F6N6O2 and a molecular weight of 714.67 g/mol. Its IUPAC name is (E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
PubChem CID118120194
Molecular FormulaC38H28F6N6O2
Molecular Weight714.67 g/mol
Exact Mass714.22
IUPAC Name(E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccccc2)n(Cc2ccccc2)c2ncnc(OCc3ccccc3)c12)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1
InChIInChI=1S/C38H28F6N6O2/c39-37(40,41)33-27-18-19-49(21-29(27)47-36(48-33)38(42,43)44)30(51)17-16-28-31-34(45-23-46-35(31)52-22-25-12-6-2-7-13-25)50(20-24-10-4-1-5-11-24)32(28)26-14-8-3-9-15-26/h1-17,23H,18-22H2/b17-16+
InChIKeyRMZRCHYEWKNKJY-WUKNDPDISA-N
XLogP8.15
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.67
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one (CID 118120194) is (E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one is O=C(/C=C/c1c(-c2ccccc2)n(Cc2ccccc2)c2ncnc(OCc3ccccc3)c12)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1.
What is the InChIKey of (E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The InChIKey is RMZRCHYEWKNKJY-WUKNDPDISA-N. The full InChI is InChI=1S/C38H28F6N6O2/c39-37(40,41)33-27-18-19-49(21-29(27)47-36(48-33)38(42,43)44)30(51)17-16-28-31-34(45-23-46-35(31)52-22-25-12-6-2-7-13-25)50(20-24-10-4-1-5-11-24)32(28)26-14-8-3-9-15-26/h1-17,23H,18-22H2/b17-16+.
What are the key properties of (E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
(E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one has a molecular weight of 714.67 g/mol, XLogP of 8.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-benzyl-6-phenyl-4-phenylmethoxypyrrolo[2,3-d]pyrimidin-5-yl)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 118120194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).