3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C22H27N5O2 — CID 50924896

IUPAC3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(CN3CCOCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O2/c1-15(2)24-21-20-19(23-14-26(3)22(20)28)12-18(25-21)17-6-4-16(5-7-17)13-27-8-10-29-11-9-27/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,24,25)
InChIKeyYLEPGAHVWJVDAC-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.65
Rot. Bonds5

About 3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50924896) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50924896
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(CN3CCOCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O2/c1-15(2)24-21-20-19(23-14-26(3)22(20)28)12-18(25-21)17-6-4-16(5-7-17)13-27-8-10-29-11-9-27/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,24,25)
InChIKeyYLEPGAHVWJVDAC-UHFFFAOYSA-N
XLogP2.65
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50924896) is 3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(CN3CCOCC3)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YLEPGAHVWJVDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15(2)24-21-20-19(23-14-26(3)22(20)28)12-18(25-21)17-6-4-16(5-7-17)13-27-8-10-29-11-9-27/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,24,25).
What are the key properties of 3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 393.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-(morpholin-4-ylmethyl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50924896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).