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

C26H35N5O2 — CID 92636275

IUPAC1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1c1nc2c(c(NCC3(c4ccccc4)CCOCC3)n1)CCN(C)C2
InChIInChI=1S/C26H35N5O2/c1-19(32)31-13-6-9-23(31)25-28-22-17-30(2)14-10-21(22)24(29-25)27-18-26(11-15-33-16-12-26)20-7-4-3-5-8-20/h3-5,7-8,23H,6,9-18H2,1-2H3,(H,27,28,29)/t23-/m1/s1
InChIKeyVQPUPSIZCPDSNE-HSZRJFAPSA-N
MW449.60 g/mol
LogP3.31
Rot. Bonds5

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

1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92636275) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID92636275
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1c1nc2c(c(NCC3(c4ccccc4)CCOCC3)n1)CCN(C)C2
InChIInChI=1S/C26H35N5O2/c1-19(32)31-13-6-9-23(31)25-28-22-17-30(2)14-10-21(22)24(29-25)27-18-26(11-15-33-16-12-26)20-7-4-3-5-8-20/h3-5,7-8,23H,6,9-18H2,1-2H3,(H,27,28,29)/t23-/m1/s1
InChIKeyVQPUPSIZCPDSNE-HSZRJFAPSA-N
XLogP3.31
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110266019
1-[(2R)-2-[7-methyl-4-[(1-phenylcyclopentyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92636273
[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
1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92622936
1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92622932
1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92622985
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
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
1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 124962527
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
1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 110248761
1-[2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110082221

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 92636275) is 1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@H]1c1nc2c(c(NCC3(c4ccccc4)CCOCC3)n1)CCN(C)C2.
What is the InChIKey of 1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is VQPUPSIZCPDSNE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-19(32)31-13-6-9-23(31)25-28-22-17-30(2)14-10-21(22)24(29-25)27-18-26(11-15-33-16-12-26)20-7-4-3-5-8-20/h3-5,7-8,23H,6,9-18H2,1-2H3,(H,27,28,29)/t23-/m1/s1.
What are the key properties of 1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 449.60 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[7-methyl-4-[(4-phenyloxan-4-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92636275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).