7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one

C23H27N5O2 — CID 77211595

IUPAC7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)C1
InChIInChI=1S/C23H27N5O2/c1-3-28-11-17(12-28)15-4-6-16(7-5-15)19-10-20-21(23(29)27(2)14-24-20)22(26-19)25-18-8-9-30-13-18/h4-7,10,14,17-18H,3,8-9,11-13H2,1-2H3,(H,25,26)
InChIKeyUYRLYSSAPOZKOC-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.62
Rot. Bonds5

About 7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one

7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 77211595) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID77211595
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCCN1CC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)C1
InChIInChI=1S/C23H27N5O2/c1-3-28-11-17(12-28)15-4-6-16(7-5-15)19-10-20-21(23(29)27(2)14-24-20)22(26-19)25-18-8-9-30-13-18/h4-7,10,14,17-18H,3,8-9,11-13H2,1-2H3,(H,25,26)
InChIKeyUYRLYSSAPOZKOC-UHFFFAOYSA-N
XLogP2.62
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 77211595) is 7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one is CCN1CC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)C1.
What is the InChIKey of 7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UYRLYSSAPOZKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-3-28-11-17(12-28)15-4-6-16(7-5-15)19-10-20-21(23(29)27(2)14-24-20)22(26-19)25-18-8-9-30-13-18/h4-7,10,14,17-18H,3,8-9,11-13H2,1-2H3,(H,25,26).
What are the key properties of 7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 405.50 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-ethylazetidin-3-yl)phenyl]-3-methyl-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 77211595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).