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JFZGJULQMVUQOF-UHFFFAOYSA-N

C24H25F3N8O2 — CID 59239268

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1
InChIInChI=1S/C24H25F3N8O2/c25-24(26,27)15-30-23(36)31-17-4-2-16(3-5-17)20-32-19-14-35(22-28-7-1-8-29-22)9-6-18(19)21(33-20)34-10-12-37-13-11-34/h1-5,7-8H,6,9-15H2,(H2,30,31,36)
InChIKeyJFZGJULQMVUQOF-UHFFFAOYSA-N
MW514.51 g/mol
LogP3.02
Rot. Bonds5

About JFZGJULQMVUQOF-UHFFFAOYSA-N

JFZGJULQMVUQOF-UHFFFAOYSA-N (PubChem CID 59239268) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound NameJFZGJULQMVUQOF-UHFFFAOYSA-N
PubChem CID59239268
Molecular FormulaC24H25F3N8O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name1-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1
InChIInChI=1S/C24H25F3N8O2/c25-24(26,27)15-30-23(36)31-17-4-2-16(3-5-17)20-32-19-14-35(22-28-7-1-8-29-22)9-6-18(19)21(33-20)34-10-12-37-13-11-34/h1-5,7-8H,6,9-15H2,(H2,30,31,36)
InChIKeyJFZGJULQMVUQOF-UHFFFAOYSA-N
XLogP3.02
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of JFZGJULQMVUQOF-UHFFFAOYSA-N?
The IUPAC name of JFZGJULQMVUQOF-UHFFFAOYSA-N (CID 59239268) is 1-[4-(4-morpholin-4-yl-7-pyrimidin-2-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 JFZGJULQMVUQOF-UHFFFAOYSA-N?
The canonical SMILES for JFZGJULQMVUQOF-UHFFFAOYSA-N is O=C(NCC(F)(F)F)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1.
What is the InChIKey of JFZGJULQMVUQOF-UHFFFAOYSA-N?
The InChIKey is JFZGJULQMVUQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c25-24(26,27)15-30-23(36)31-17-4-2-16(3-5-17)20-32-19-14-35(22-28-7-1-8-29-22)9-6-18(19)21(33-20)34-10-12-37-13-11-34/h1-5,7-8H,6,9-15H2,(H2,30,31,36).
What are the key properties of JFZGJULQMVUQOF-UHFFFAOYSA-N?
JFZGJULQMVUQOF-UHFFFAOYSA-N has a molecular weight of 514.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for JFZGJULQMVUQOF-UHFFFAOYSA-N is sourced from PubChem (CID 59239268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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