[4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone

C23H31N5O — CID 143595325

IUPAC[4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
SMILESCCCCCN1CCN(c2ncnc3c2CCN(C(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C23H31N5O/c1-2-3-7-11-26-13-15-27(16-14-26)22-20-10-12-28(17-21(20)24-18-25-22)23(29)19-8-5-4-6-9-19/h4-6,8-9,18H,2-3,7,10-17H2,1H3
InChIKeyOKXZRSKGJIJUOZ-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.99
Rot. Bonds6

About [4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone

[4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone (PubChem CID 143595325) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is [4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
PubChem CID143595325
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name[4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
SMILESCCCCCN1CCN(c2ncnc3c2CCN(C(=O)c2ccccc2)C3)CC1
InChIInChI=1S/C23H31N5O/c1-2-3-7-11-26-13-15-27(16-14-26)22-20-10-12-28(17-21(20)24-18-25-22)23(29)19-8-5-4-6-9-19/h4-6,8-9,18H,2-3,7,10-17H2,1H3
InChIKeyOKXZRSKGJIJUOZ-UHFFFAOYSA-N
XLogP2.99
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone
CID 46127049
(4-butoxyphenyl)-[4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42787838
4-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
CID 56879370
1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one
CID 143595570
1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-5-phenylpentan-1-one
CID 56874539
(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-(4-ethylphenyl)methanone
CID 69268412
[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
CID 53486748
2-ethoxy-1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
CID 56879436
[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 171687961
[1-[6-(4-phenylbenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl cyclopropanecarboxylate
CID 53374555
(4-hexylpiperazin-1-yl)-(4-hydroxyphenyl)methanone
CID 10779884

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone?
The IUPAC name of [4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone (CID 143595325) is [4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone?
The canonical SMILES for [4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone is CCCCCN1CCN(c2ncnc3c2CCN(C(=O)c2ccccc2)C3)CC1.
What is the InChIKey of [4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone?
The InChIKey is OKXZRSKGJIJUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-2-3-7-11-26-13-15-27(16-14-26)22-20-10-12-28(17-21(20)24-18-25-22)23(29)19-8-5-4-6-9-19/h4-6,8-9,18H,2-3,7,10-17H2,1H3.
What are the key properties of [4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone?
[4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone has a molecular weight of 393.54 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone is sourced from PubChem (CID 143595325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).