1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C23H27F3N6O3 — CID 67177129

IUPAC1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NCC(F)(F)F)cc3)nc2N2CCOCC2C)C1
InChIInChI=1S/C23H27F3N6O3/c1-14-12-35-10-9-32(14)21-18-7-8-31(15(2)33)11-19(18)29-20(30-21)16-3-5-17(6-4-16)28-22(34)27-13-23(24,25)26/h3-6,14H,7-13H2,1-2H3,(H2,27,28,34)
InChIKeyFTNWYYVDFGJQKI-UHFFFAOYSA-N
MW492.50 g/mol
LogP2.96
Rot. Bonds4

About 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 67177129) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID67177129
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NCC(F)(F)F)cc3)nc2N2CCOCC2C)C1
InChIInChI=1S/C23H27F3N6O3/c1-14-12-35-10-9-32(14)21-18-7-8-31(15(2)33)11-19(18)29-20(30-21)16-3-5-17(6-4-16)28-22(34)27-13-23(24,25)26/h3-6,14H,7-13H2,1-2H3,(H2,27,28,34)
InChIKeyFTNWYYVDFGJQKI-UHFFFAOYSA-N
XLogP2.96
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 67177129) is 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NCC(F)(F)F)cc3)nc2N2CCOCC2C)C1.
What is the InChIKey of 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is FTNWYYVDFGJQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c1-14-12-35-10-9-32(14)21-18-7-8-31(15(2)33)11-19(18)29-20(30-21)16-3-5-17(6-4-16)28-22(34)27-13-23(24,25)26/h3-6,14H,7-13H2,1-2H3,(H2,27,28,34).
What are the key properties of 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 492.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 67177129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).