1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol

C30H31N5O2 — CID 67538879

IUPAC1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESOC1CN(Cc2ccccc2)CC1N1CCc2nc(Nc3ccc(Oc4ccccc4)cc3)ncc2C1
InChIInChI=1S/C30H31N5O2/c36-29-21-34(18-22-7-3-1-4-8-22)20-28(29)35-16-15-27-23(19-35)17-31-30(33-27)32-24-11-13-26(14-12-24)37-25-9-5-2-6-10-25/h1-14,17,28-29,36H,15-16,18-21H2,(H,31,32,33)
InChIKeyPDOUJSYERCIKAK-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.62
Rot. Bonds7

About 1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol

1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol (PubChem CID 67538879) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol
PubChem CID67538879
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESOC1CN(Cc2ccccc2)CC1N1CCc2nc(Nc3ccc(Oc4ccccc4)cc3)ncc2C1
InChIInChI=1S/C30H31N5O2/c36-29-21-34(18-22-7-3-1-4-8-22)20-28(29)35-16-15-27-23(19-35)17-31-30(33-27)32-24-11-13-26(14-12-24)37-25-9-5-2-6-10-25/h1-14,17,28-29,36H,15-16,18-21H2,(H,31,32,33)
InChIKeyPDOUJSYERCIKAK-UHFFFAOYSA-N
XLogP4.62
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxyphenyl)-6-[(3-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960365
6-[(3-chlorophenyl)methyl]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46346006
6-[(3-ethoxyphenyl)methyl]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960622
6-[(3-bromophenyl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960358
6-[(3,4-dimethylphenyl)methyl]-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960619
(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 133135313
N-(3-methoxyphenyl)-6-[(4-propan-2-yloxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 146059804
(3R,4R)-1-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156503157
N-(2,5-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960513
6-[(3-chlorophenyl)methyl]-N-(2,4-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960392
6-[(3,4-difluorophenyl)methyl]-N-(3-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46345905
6-[(5-bromothiophen-2-yl)methyl]-N-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960373

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The IUPAC name of 1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol (CID 67538879) is 1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol is OC1CN(Cc2ccccc2)CC1N1CCc2nc(Nc3ccc(Oc4ccccc4)cc3)ncc2C1.
What is the InChIKey of 1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The InChIKey is PDOUJSYERCIKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c36-29-21-34(18-22-7-3-1-4-8-22)20-28(29)35-16-15-27-23(19-35)17-31-30(33-27)32-24-11-13-26(14-12-24)37-25-9-5-2-6-10-25/h1-14,17,28-29,36H,15-16,18-21H2,(H,31,32,33).
What are the key properties of 1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol?
1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol has a molecular weight of 493.61 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 67538879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).