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

C25H19F6N7O2 — CID 118120180

IUPAC(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C1)c(-c1ccccn1)n2C
InChIInChI=1S/C25H19F6N7O2/c1-37-19(15-5-3-4-9-32-15)14(18-21(37)33-12-34-22(18)40-2)6-7-17(39)38-10-8-13-16(11-38)35-23(25(29,30)31)36-20(13)24(26,27)28/h3-7,9,12H,8,10-11H2,1-2H3/b7-6+
InChIKeyGKROOWLEJUNOQU-VOTSOKGWSA-N
MW563.46 g/mol
LogP4.46
Rot. Bonds4

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

(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (PubChem CID 118120180) has the molecular formula C25H19F6N7O2 and a molecular weight of 563.46 g/mol. Its IUPAC name is (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
PubChem CID118120180
Molecular FormulaC25H19F6N7O2
Molecular Weight563.46 g/mol
Exact Mass563.15
IUPAC Name(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C1)c(-c1ccccn1)n2C
InChIInChI=1S/C25H19F6N7O2/c1-37-19(15-5-3-4-9-32-15)14(18-21(37)33-12-34-22(18)40-2)6-7-17(39)38-10-8-13-16(11-38)35-23(25(29,30)31)36-20(13)24(26,27)28/h3-7,9,12H,8,10-11H2,1-2H3/b7-6+
InChIKeyGKROOWLEJUNOQU-VOTSOKGWSA-N
XLogP4.46
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[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-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (CID 118120180) is (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C1)c(-c1ccccn1)n2C.
What is the InChIKey of (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The InChIKey is GKROOWLEJUNOQU-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H19F6N7O2/c1-37-19(15-5-3-4-9-32-15)14(18-21(37)33-12-34-22(18)40-2)6-7-17(39)38-10-8-13-16(11-38)35-23(25(29,30)31)36-20(13)24(26,27)28/h3-7,9,12H,8,10-11H2,1-2H3/b7-6+.
What are the key properties of (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 563.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 118120180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).