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

C23H31N5O3 — CID 92623004

IUPAC2-(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
SMILESCNc1nc([C@@H]2CCCN2)nc2c1CCN(C(=O)C(C)(C)Oc1ccc(OC)cc1)C2
InChIInChI=1S/C23H31N5O3/c1-23(2,31-16-9-7-15(30-4)8-10-16)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)/t18-/m0/s1
InChIKeyXZHNDUOVLRGRAK-SFHVURJKSA-N
MW425.53 g/mol
LogP2.69
Rot. Bonds6

About 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

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 (PubChem CID 92623004) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID92623004
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-(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
SMILESCNc1nc([C@@H]2CCCN2)nc2c1CCN(C(=O)C(C)(C)Oc1ccc(OC)cc1)C2
InChIInChI=1S/C23H31N5O3/c1-23(2,31-16-9-7-15(30-4)8-10-16)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)/t18-/m0/s1
InChIKeyXZHNDUOVLRGRAK-SFHVURJKSA-N
XLogP2.69
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
[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
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
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-methyl-1-[4-(methylamino)-2-(1-methylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methylphenoxy)propan-1-one
CID 92625539
1-[4-(methylamino)-2-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95836531

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc([C@@H]2CCCN2)nc2c1CCN(C(=O)C(C)(C)Oc1ccc(OC)cc1)C2.
What is the InChIKey of 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?
The InChIKey is XZHNDUOVLRGRAK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-23(2,31-16-9-7-15(30-4)8-10-16)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)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 425.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92623004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).