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

C24H26F2N8O2 — CID 59239119

IUPAC1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESO=C(NCC(F)F)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1
InChIInChI=1S/C24H26F2N8O2/c25-20(26)14-29-24(35)30-17-4-2-16(3-5-17)21-31-19-15-34(23-27-7-1-8-28-23)9-6-18(19)22(32-21)33-10-12-36-13-11-33/h1-5,7-8,20H,6,9-15H2,(H2,29,30,35)
InChIKeyMPQZOHSLKBCGNU-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.72
Rot. Bonds6

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

1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 59239119) has the molecular formula C24H26F2N8O2 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
PubChem CID59239119
Molecular FormulaC24H26F2N8O2
Molecular Weight496.52 g/mol
Exact Mass496.21
IUPAC Name1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESO=C(NCC(F)F)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1
InChIInChI=1S/C24H26F2N8O2/c25-20(26)14-29-24(35)30-17-4-2-16(3-5-17)21-31-19-15-34(23-27-7-1-8-28-23)9-6-18(19)22(32-21)33-10-12-36-13-11-33/h1-5,7-8,20H,6,9-15H2,(H2,29,30,35)
InChIKeyMPQZOHSLKBCGNU-UHFFFAOYSA-N
XLogP2.72
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea (CID 59239119) is 1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea is O=C(NCC(F)F)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
The InChIKey is MPQZOHSLKBCGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O2/c25-20(26)14-29-24(35)30-17-4-2-16(3-5-17)21-31-19-15-34(23-27-7-1-8-28-23)9-6-18(19)22(32-21)33-10-12-36-13-11-33/h1-5,7-8,20H,6,9-15H2,(H2,29,30,35).
What are the key properties of 1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea?
1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 496.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 59239119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).