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

C23H31N5O2 — CID 110266011

IUPAC2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
SMILESCNc1nc(C2CCCN2)nc2c1CCN(C(=O)C(C)(C)c1ccc(OC)cc1)C2
InChIInChI=1S/C23H31N5O2/c1-23(2,15-7-9-16(30-4)10-8-15)22(29)28-13-11-17-19(14-28)26-21(27-20(17)24-3)18-6-5-12-25-18/h7-10,18,25H,5-6,11-14H2,1-4H3,(H,24,26,27)
InChIKeyDSDHGCCGJJOUHZ-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.81
Rot. Bonds5

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

2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one (PubChem CID 110266011) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
PubChem CID110266011
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
SMILESCNc1nc(C2CCCN2)nc2c1CCN(C(=O)C(C)(C)c1ccc(OC)cc1)C2
InChIInChI=1S/C23H31N5O2/c1-23(2,15-7-9-16(30-4)10-8-15)22(29)28-13-11-17-19(14-28)26-21(27-20(17)24-3)18-6-5-12-25-18/h7-10,18,25H,5-6,11-14H2,1-4H3,(H,24,26,27)
InChIKeyDSDHGCCGJJOUHZ-UHFFFAOYSA-N
XLogP2.81
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenoxy)-2-methyl-1-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
CID 92623004
[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylphenyl)methanone
CID 110265922
N-(4-methoxyphenyl)-2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]acetamide
CID 92625742
2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
CID 95836522
4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
CID 110266002
7-ethylsulfonyl-N-methyl-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;hydrochloride
CID 118741824
7-cyclohexylsulfonyl-N-methyl-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 110266016
2-[(4-methoxyphenyl)methyl-methylamino]-1-[4-(methylamino)-2-piperidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 110265778
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
7-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 110265998
2-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-piperidin-1-ylethanone
CID 92625684
2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one
CID 82250793

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
The IUPAC name of 2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one (CID 110266011) is 2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one is CNc1nc(C2CCCN2)nc2c1CCN(C(=O)C(C)(C)c1ccc(OC)cc1)C2.
What is the InChIKey of 2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
The InChIKey is DSDHGCCGJJOUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-23(2,15-7-9-16(30-4)10-8-15)22(29)28-13-11-17-19(14-28)26-21(27-20(17)24-3)18-6-5-12-25-18/h7-10,18,25H,5-6,11-14H2,1-4H3,(H,24,26,27).
What are the key properties of 2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one has a molecular weight of 409.53 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one is sourced from PubChem (CID 110266011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).