7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one

C22H26ClN7O — CID 163387100

IUPAC7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one
SMILESCN1CCN(c2ccc(Nc3ncc4cnc(=O)n(C5CCCC5)c4n3)c(Cl)c2)CC1
InChIInChI=1S/C22H26ClN7O/c1-28-8-10-29(11-9-28)17-6-7-19(18(23)12-17)26-21-24-13-15-14-25-22(31)30(20(15)27-21)16-4-2-3-5-16/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,24,26,27)
InChIKeyDXMQXESKSHWMRM-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.45
Rot. Bonds4

About 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one

7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one (PubChem CID 163387100) has the molecular formula C22H26ClN7O and a molecular weight of 439.95 g/mol. Its IUPAC name is 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one
PubChem CID163387100
Molecular FormulaC22H26ClN7O
Molecular Weight439.95 g/mol
Exact Mass439.19
IUPAC Name7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one
SMILESCN1CCN(c2ccc(Nc3ncc4cnc(=O)n(C5CCCC5)c4n3)c(Cl)c2)CC1
InChIInChI=1S/C22H26ClN7O/c1-28-8-10-29(11-9-28)17-6-7-19(18(23)12-17)26-21-24-13-15-14-25-22(31)30(20(15)27-21)16-4-2-3-5-16/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,24,26,27)
InChIKeyDXMQXESKSHWMRM-UHFFFAOYSA-N
XLogP3.45
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 53253064
1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 68860000
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163387130
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
7-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-N-phenylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 156634860
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155537
8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 54761134
5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one
CID 86269253

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one (CID 163387100) is 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one is CN1CCN(c2ccc(Nc3ncc4cnc(=O)n(C5CCCC5)c4n3)c(Cl)c2)CC1.
What is the InChIKey of 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is DXMQXESKSHWMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O/c1-28-8-10-29(11-9-28)17-6-7-19(18(23)12-17)26-21-24-13-15-14-25-22(31)30(20(15)27-21)16-4-2-3-5-16/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,24,26,27).
What are the key properties of 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one?
7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 439.95 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 163387100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).