[4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone

C28H29N7O2 — CID 177375632

IUPAC[4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H29N7O2/c1-37-23-5-3-2-4-21(23)28(36)34-13-9-18(10-14-34)11-15-35-27-24(26(29)31-17-32-27)25(33-35)20-6-7-22-19(16-20)8-12-30-22/h2-8,12,16-18,30H,9-11,13-15H2,1H3,(H2,29,31,32)
InChIKeyOOCIWBZVCNSKAK-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.51
Rot. Bonds6

About [4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone

[4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 177375632) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is [4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID177375632
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name[4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H29N7O2/c1-37-23-5-3-2-4-21(23)28(36)34-13-9-18(10-14-34)11-15-35-27-24(26(29)31-17-32-27)25(33-35)20-6-7-22-19(16-20)8-12-30-22/h2-8,12,16-18,30H,9-11,13-15H2,1H3,(H2,29,31,32)
InChIKeyOOCIWBZVCNSKAK-UHFFFAOYSA-N
XLogP4.51
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone (CID 177375632) is [4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1.
What is the InChIKey of [4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is OOCIWBZVCNSKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-37-23-5-3-2-4-21(23)28(36)34-13-9-18(10-14-34)11-15-35-27-24(26(29)31-17-32-27)25(33-35)20-6-7-22-19(16-20)8-12-30-22/h2-8,12,16-18,30H,9-11,13-15H2,1H3,(H2,29,31,32).
What are the key properties of [4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
[4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 495.59 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 177375632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).