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

C29H35N5O2 — CID 42787838

IUPAC(4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(N4CCN(C)CC4)c3C2)cc1
InChIInChI=1S/C29H35N5O2/c1-3-4-20-36-24-12-10-23(11-13-24)29(35)34-15-14-26-25(21-34)28(33-18-16-32(2)17-19-33)31-27(30-26)22-8-6-5-7-9-22/h5-13H,3-4,14-21H2,1-2H3
InChIKeyIAKRNASUIZCXOD-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.27
Rot. Bonds7

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

(4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 42787838) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID42787838
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name(4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(N4CCN(C)CC4)c3C2)cc1
InChIInChI=1S/C29H35N5O2/c1-3-4-20-36-24-12-10-23(11-13-24)29(35)34-15-14-26-25(21-34)28(33-18-16-32(2)17-19-33)31-27(30-26)22-8-6-5-7-9-22/h5-13H,3-4,14-21H2,1-2H3
InChIKeyIAKRNASUIZCXOD-UHFFFAOYSA-N
XLogP4.27
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 3969184
[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone
CID 46127049
(4-butylphenyl)-[4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42666191
(4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42786931
(4-bromophenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42786935
1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one
CID 7495476
(4-fluorophenyl)-(2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7360577
1-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)tetradecan-1-one
CID 4555647
1-(2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)butan-1-one
CID 7328890
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(4-phenylphenyl)methanone
CID 7264631
1-(4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)heptan-1-one
CID 7288495
N-(3-chlorophenyl)-4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42787895

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 42787838) is (4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is CCCCOc1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(N4CCN(C)CC4)c3C2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is IAKRNASUIZCXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-3-4-20-36-24-12-10-23(11-13-24)29(35)34-15-14-26-25(21-34)28(33-18-16-32(2)17-19-33)31-27(30-26)22-8-6-5-7-9-22/h5-13H,3-4,14-21H2,1-2H3.
What are the key properties of (4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 485.63 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 42787838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).