[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

C24H31ClN8O2 — CID 67161100

IUPAC[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(C(=O)N5CCN(C)CC5)c4OC)CC3)c12
InChIInChI=1S/C24H31ClN8O2/c1-4-18-20-22(29-28-18)26-15-27-23(20)32-11-9-31(10-12-32)19-14-16(25)13-17(21(19)35-3)24(34)33-7-5-30(2)6-8-33/h13-15H,4-12H2,1-3H3,(H,26,27,28,29)
InChIKeyBKYQHYYQDPBHJM-UHFFFAOYSA-N
MW499.02 g/mol
LogP2.29
Rot. Bonds5

About [5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67161100) has the molecular formula C24H31ClN8O2 and a molecular weight of 499.02 g/mol. Its IUPAC name is [5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID67161100
Molecular FormulaC24H31ClN8O2
Molecular Weight499.02 g/mol
Exact Mass498.23
IUPAC Name[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(C(=O)N5CCN(C)CC5)c4OC)CC3)c12
InChIInChI=1S/C24H31ClN8O2/c1-4-18-20-22(29-28-18)26-15-27-23(20)32-11-9-31(10-12-32)19-14-16(25)13-17(21(19)35-3)24(34)33-7-5-30(2)6-8-33/h13-15H,4-12H2,1-3H3,(H,26,27,28,29)
InChIKeyBKYQHYYQDPBHJM-UHFFFAOYSA-N
XLogP2.29
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-N-[5-chloro-4-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275825
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16261623
(5-chloro-2-methoxyphenyl)(4-(3-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)methanone
CID 25683736
(5-chloro-2-methoxyphenyl)(4-(3-(3-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)methanone
CID 41243748
(5-chloro-2-methoxyphenyl)(4-(3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)methanone
CID 42099609
(5-chloro-2-methoxyphenyl)(4-(3-(4-methoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)methanone
CID 41244369
(5-chloro-2-methoxyphenyl)(4-(3-(p-tolyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)methanone
CID 42099580
[3-[3-(5-chloro-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59836088
1-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 67161508
2-(dimethylamino)ethyl 5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzoate
CID 67161722
5-chloro-N-[2-(dimethylamino)ethyl]-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxybenzamide
CID 67162194
N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 67163589

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (CID 67161100) is [5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(C(=O)N5CCN(C)CC5)c4OC)CC3)c12.
What is the InChIKey of [5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BKYQHYYQDPBHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN8O2/c1-4-18-20-22(29-28-18)26-15-27-23(20)32-11-9-31(10-12-32)19-14-16(25)13-17(21(19)35-3)24(34)33-7-5-30(2)6-8-33/h13-15H,4-12H2,1-3H3,(H,26,27,28,29).
What are the key properties of [5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 499.02 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67161100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).