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

C30H31N5O2 — CID 59394920

IUPAC(3R,4R)-1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CCc2nc(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)/t28-,29-/m1/s1
InChIKeyPDOUJSYERCIKAK-FQLXRVMXSA-N
MW493.61 g/mol
LogP4.62
Rot. Bonds7

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

(3R,4R)-1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol (PubChem CID 59394920) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol
PubChem CID59394920
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name(3R,4R)-1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CCc2nc(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)/t28-,29-/m1/s1
InChIKeyPDOUJSYERCIKAK-FQLXRVMXSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol (CID 59394920) is (3R,4R)-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 (3R,4R)-1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol is O[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CCc2nc(Nc3ccc(Oc4ccccc4)cc3)ncc2C1.
What is the InChIKey of (3R,4R)-1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The InChIKey is PDOUJSYERCIKAK-FQLXRVMXSA-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)/t28-,29-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol?
(3R,4R)-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 (3R,4R)-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 59394920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).