2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C28H32N4 — CID 176626034

IUPAC2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCc1ccc(C2(c3ccc(N4CCc5cnc(N6CC(C)C6)nc5C4)cc3)CCC2)cc1
InChIInChI=1S/C28H32N4/c1-20-4-6-23(7-5-20)28(13-3-14-28)24-8-10-25(11-9-24)31-15-12-22-16-29-27(30-26(22)19-31)32-17-21(2)18-32/h4-11,16,21H,3,12-15,17-19H2,1-2H3
InChIKeyMNNUMEHKTCUNTH-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.27
Rot. Bonds4

About 2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 176626034) has the molecular formula C28H32N4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID176626034
Molecular FormulaC28H32N4
Molecular Weight424.59 g/mol
Exact Mass424.26
IUPAC Name2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCc1ccc(C2(c3ccc(N4CCc5cnc(N6CC(C)C6)nc5C4)cc3)CCC2)cc1
InChIInChI=1S/C28H32N4/c1-20-4-6-23(7-5-20)28(13-3-14-28)24-8-10-25(11-9-24)31-15-12-22-16-29-27(30-26(22)19-31)32-17-21(2)18-32/h4-11,16,21H,3,12-15,17-19H2,1-2H3
InChIKeyMNNUMEHKTCUNTH-UHFFFAOYSA-N
XLogP5.27
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 176626034) is 2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is Cc1ccc(C2(c3ccc(N4CCc5cnc(N6CC(C)C6)nc5C4)cc3)CCC2)cc1.
What is the InChIKey of 2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is MNNUMEHKTCUNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4/c1-20-4-6-23(7-5-20)28(13-3-14-28)24-8-10-25(11-9-24)31-15-12-22-16-29-27(30-26(22)19-31)32-17-21(2)18-32/h4-11,16,21H,3,12-15,17-19H2,1-2H3.
What are the key properties of 2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 424.59 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylazetidin-1-yl)-7-[4-[1-(4-methylphenyl)cyclobutyl]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 176626034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).