1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C22H19ClN6 — CID 17017492

IUPAC1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCCc4c[nH]c5ccccc45)ncnc32)cc1Cl
InChIInChI=1S/C22H19ClN6/c1-14-6-7-16(10-19(14)23)29-22-18(12-28-29)21(26-13-27-22)24-9-8-15-11-25-20-5-3-2-4-17(15)20/h2-7,10-13,25H,8-9H2,1H3,(H,24,26,27)
InChIKeyKXFCKKVFBNXGBZ-UHFFFAOYSA-N
MW402.89 g/mol
LogP4.91
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 17017492) has the molecular formula C22H19ClN6 and a molecular weight of 402.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID17017492
Molecular FormulaC22H19ClN6
Molecular Weight402.89 g/mol
Exact Mass402.14
IUPAC Name1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCCc4c[nH]c5ccccc45)ncnc32)cc1Cl
InChIInChI=1S/C22H19ClN6/c1-14-6-7-16(10-19(14)23)29-22-18(12-28-29)21(26-13-27-22)24-9-8-15-11-25-20-5-3-2-4-17(15)20/h2-7,10-13,25H,8-9H2,1H3,(H,24,26,27)
InChIKeyKXFCKKVFBNXGBZ-UHFFFAOYSA-N
XLogP4.91
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017502
(2S)-1-[[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
CID 41476156
N-[2-(1H-indol-3-yl)ethyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430596
N-[(2-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017563
1-(3-chloro-4-methylphenyl)-N-[(1S)-1-phenylethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 51476768
1-(3-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866417
5-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-methylpyridin-2-amine
CID 84608837
dimethyl-[2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]azanium
CID 6953713
2-chloro-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 171397349
N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide
CID 18851852
4-N,6-N-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 112862352
1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017510

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 17017492) is 1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(NCCc4c[nH]c5ccccc45)ncnc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KXFCKKVFBNXGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6/c1-14-6-7-16(10-19(14)23)29-22-18(12-28-29)21(26-13-27-22)24-9-8-15-11-25-20-5-3-2-4-17(15)20/h2-7,10-13,25H,8-9H2,1H3,(H,24,26,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 402.89 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 17017492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).