3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C22H27N5O — CID 66959522

IUPAC3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(C3CCNCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O/c1-14(2)25-21-20-19(24-13-27(3)22(20)28)12-18(26-21)17-6-4-15(5-7-17)16-8-10-23-11-9-16/h4-7,12-14,16,23H,8-11H2,1-3H3,(H,25,26)
InChIKeySSBBIZLECMBHFA-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.28
Rot. Bonds4

About 3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959522) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959522
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(C3CCNCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O/c1-14(2)25-21-20-19(24-13-27(3)22(20)28)12-18(26-21)17-6-4-15(5-7-17)16-8-10-23-11-9-16/h4-7,12-14,16,23H,8-11H2,1-3H3,(H,25,26)
InChIKeySSBBIZLECMBHFA-UHFFFAOYSA-N
XLogP3.28
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 66959522) is 3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(C3CCNCC3)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SSBBIZLECMBHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-14(2)25-21-20-19(24-13-27(3)22(20)28)12-18(26-21)17-6-4-15(5-7-17)16-8-10-23-11-9-16/h4-7,12-14,16,23H,8-11H2,1-3H3,(H,25,26).
What are the key properties of 3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 377.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(4-piperidin-4-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).