3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

C23H31N5O2 — CID 92622925

IUPAC3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCNc1nc([C@H]2CCCN2C(=O)CCc2ccc(OC)cc2)nc2c1CCN(C)C2
InChIInChI=1S/C23H31N5O2/c1-24-22-18-12-14-27(2)15-19(18)25-23(26-22)20-5-4-13-28(20)21(29)11-8-16-6-9-17(30-3)10-7-16/h6-7,9-10,20H,4-5,8,11-15H2,1-3H3,(H,24,25,26)/t20-/m1/s1
InChIKeyIPNWLKSAYFAMCH-HXUWFJFHSA-N
MW409.53 g/mol
LogP2.81
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 92622925) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID92622925
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCNc1nc([C@H]2CCCN2C(=O)CCc2ccc(OC)cc2)nc2c1CCN(C)C2
InChIInChI=1S/C23H31N5O2/c1-24-22-18-12-14-27(2)15-19(18)25-23(26-22)20-5-4-13-28(20)21(29)11-8-16-6-9-17(30-3)10-7-16/h6-7,9-10,20H,4-5,8,11-15H2,1-3H3,(H,24,25,26)/t20-/m1/s1
InChIKeyIPNWLKSAYFAMCH-HXUWFJFHSA-N
XLogP2.81
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methoxyphenyl)-1-[2-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110262519
2-(4-methoxyphenoxy)-2-methyl-1-[(2S)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92622976
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92623055
1-[2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 110268715
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 92622929
1-[(2S)-2-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95840022
1-[(2S)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 92623544
3-(4-methoxyphenyl)-1-[(2R)-2-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 95833837
3-(4-methoxyphenyl)-1-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110240725
3-(4-methoxyphenyl)-1-[(2S)-2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92595620
[1-(2-fluorophenyl)cyclopentyl]-[(2S)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92622950
2-(2,3-dimethylphenoxy)-2-methyl-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92622983

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 92622925) is 3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is CNc1nc([C@H]2CCCN2C(=O)CCc2ccc(OC)cc2)nc2c1CCN(C)C2.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is IPNWLKSAYFAMCH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-24-22-18-12-14-27(2)15-19(18)25-23(26-22)20-5-4-13-28(20)21(29)11-8-16-6-9-17(30-3)10-7-16/h6-7,9-10,20H,4-5,8,11-15H2,1-3H3,(H,24,25,26)/t20-/m1/s1.
What are the key properties of 3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 409.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92622925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).