(4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone

C28H32N4O — CID 42786931

IUPAC(4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(N4CCCC4)c3C2)cc1
InChIInChI=1S/C28H32N4O/c1-28(2,3)22-13-11-21(12-14-22)27(33)32-18-15-24-23(19-32)26(31-16-7-8-17-31)30-25(29-24)20-9-5-4-6-10-20/h4-6,9-14H,7-8,15-19H2,1-3H3
InChIKeyKGDCOBUPJVPAGV-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.24
Rot. Bonds3

About (4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone

(4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone (PubChem CID 42786931) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
PubChem CID42786931
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name(4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(N4CCCC4)c3C2)cc1
InChIInChI=1S/C28H32N4O/c1-28(2,3)22-13-11-21(12-14-22)27(33)32-18-15-24-23(19-32)26(31-16-7-8-17-31)30-25(29-24)20-9-5-4-6-10-20/h4-6,9-14H,7-8,15-19H2,1-3H3
InChIKeyKGDCOBUPJVPAGV-UHFFFAOYSA-N
XLogP5.24
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(4-bromophenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42786935
(4-fluorophenyl)-(2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7360577
(4-tert-butylphenyl)-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7216299
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(4-phenylphenyl)methanone
CID 7264631
N,N-dimethyl-2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42786923
1-(2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)butan-1-one
CID 7328890
(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093506
morpholin-4-yl-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 3607547
2-phenyl-4-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42666115
1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one
CID 7495476
1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one
CID 4555647
[3,5-bis(trifluoromethyl)phenyl]-(4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42787769

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone (CID 42786931) is (4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone is CC(C)(C)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(N4CCCC4)c3C2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The InChIKey is KGDCOBUPJVPAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c1-28(2,3)22-13-11-21(12-14-22)27(33)32-18-15-24-23(19-32)26(31-16-7-8-17-31)30-25(29-24)20-9-5-4-6-10-20/h4-6,9-14H,7-8,15-19H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
(4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone has a molecular weight of 440.59 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 42786931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).