3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one

C23H29N5O2 — CID 50923118

IUPAC3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(OCCN3CCCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C23H29N5O2/c1-16(2)25-22-21-20(24-15-27(3)23(21)29)14-19(26-22)17-6-8-18(9-7-17)30-13-12-28-10-4-5-11-28/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,25,26)
InChIKeyVULCOEWBXXKJBK-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.29
Rot. Bonds7

About 3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one

3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923118) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923118
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(OCCN3CCCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C23H29N5O2/c1-16(2)25-22-21-20(24-15-27(3)23(21)29)14-19(26-22)17-6-8-18(9-7-17)30-13-12-28-10-4-5-11-28/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,25,26)
InChIKeyVULCOEWBXXKJBK-UHFFFAOYSA-N
XLogP3.29
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one (CID 50923118) is 3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(OCCN3CCCC3)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VULCOEWBXXKJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16(2)25-22-21-20(24-15-27(3)23(21)29)14-19(26-22)17-6-8-18(9-7-17)30-13-12-28-10-4-5-11-28/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,25,26).
What are the key properties of 3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one?
3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 407.52 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(propan-2-ylamino)-7-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).