8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one

C24H27N7O — CID 170695290

IUPAC8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one
SMILESC#CCN1CCN(c2ccc(Nc3ncc4ncc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C24H27N7O/c1-2-11-29-12-14-30(15-13-29)19-9-7-18(8-10-19)27-24-26-16-21-23(28-24)31(22(32)17-25-21)20-5-3-4-6-20/h1,7-10,16-17,20H,3-6,11-15H2,(H,26,27,28)
InChIKeyVFUCIGWSRUMDLQ-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.80
Rot. Bonds5

About 8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one

8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one (PubChem CID 170695290) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one
PubChem CID170695290
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one
SMILESC#CCN1CCN(c2ccc(Nc3ncc4ncc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C24H27N7O/c1-2-11-29-12-14-30(15-13-29)19-9-7-18(8-10-19)27-24-26-16-21-23(28-24)31(22(32)17-25-21)20-5-3-4-6-20/h1,7-10,16-17,20H,3-6,11-15H2,(H,26,27,28)
InChIKeyVFUCIGWSRUMDLQ-UHFFFAOYSA-N
XLogP2.80
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-cyclopentyl-2-(1H-indazol-5-ylamino)pteridin-7-one
CID 163633208
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid
CID 18375092
tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 175983867
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
5-cyclopentyl-7-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]tetrazolo[1,5-f]pteridin-4-one
CID 155525072
8-cyclopentyl-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 5330345
8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 155058914
6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10166653
8-cyclopentyl-5-methyl-2-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10114562

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one?
The IUPAC name of 8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one (CID 170695290) is 8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one is C#CCN1CCN(c2ccc(Nc3ncc4ncc(=O)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one?
The InChIKey is VFUCIGWSRUMDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-2-11-29-12-14-30(15-13-29)19-9-7-18(8-10-19)27-24-26-16-21-23(28-24)31(22(32)17-25-21)20-5-3-4-6-20/h1,7-10,16-17,20H,3-6,11-15H2,(H,26,27,28).
What are the key properties of 8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one?
8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one has a molecular weight of 429.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one is sourced from PubChem (CID 170695290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).