(E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one

C29H27F3N6O2 — CID 144850974

IUPAC(E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(CC4CC4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C
InChIInChI=1S/C29H27F3N6O2/c1-37-25(18-6-4-3-5-7-18)20(24-27(37)33-16-34-28(24)40-2)10-11-23(39)38-13-12-19-21(15-38)35-22(14-17-8-9-17)36-26(19)29(30,31)32/h3-7,10-11,16-17H,8-9,12-15H2,1-2H3/b11-10+
InChIKeyUOYCSQATYHRGOQ-ZHACJKMWSA-N
MW548.57 g/mol
LogP5.00
Rot. Bonds6

About (E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one

(E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (PubChem CID 144850974) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is (E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
PubChem CID144850974
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name(E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(CC4CC4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C
InChIInChI=1S/C29H27F3N6O2/c1-37-25(18-6-4-3-5-7-18)20(24-27(37)33-16-34-28(24)40-2)10-11-23(39)38-13-12-19-21(15-38)35-22(14-17-8-9-17)36-26(19)29(30,31)32/h3-7,10-11,16-17H,8-9,12-15H2,1-2H3/b11-10+
InChIKeyUOYCSQATYHRGOQ-ZHACJKMWSA-N
XLogP5.00
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (CID 144850974) is (E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(CC4CC4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C.
What is the InChIKey of (E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The InChIKey is UOYCSQATYHRGOQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-37-25(18-6-4-3-5-7-18)20(24-27(37)33-16-34-28(24)40-2)10-11-23(39)38-13-12-19-21(15-38)35-22(14-17-8-9-17)36-26(19)29(30,31)32/h3-7,10-11,16-17H,8-9,12-15H2,1-2H3/b11-10+.
What are the key properties of (E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
(E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 548.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 144850974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).