3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C31H37N9 — CID 6539967

IUPAC3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NCc5cc6ccccc6[nH]5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C31H37N9/c1-38-14-16-39(17-15-38)25-10-12-26(13-11-25)40-31-28(30(32)34-20-35-31)29(37-40)21-6-8-23(9-7-21)33-19-24-18-22-4-2-3-5-27(22)36-24/h2-9,18,20,25-26,33,36H,10-17,19H2,1H3,(H2,32,34,35)
InChIKeyDTAHSAPUHXWXSX-UHFFFAOYSA-N
MW535.70 g/mol
LogP4.90
Rot. Bonds6

About 3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 6539967) has the molecular formula C31H37N9 and a molecular weight of 535.70 g/mol. Its IUPAC name is 3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID6539967
Molecular FormulaC31H37N9
Molecular Weight535.70 g/mol
Exact Mass535.32
IUPAC Name3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NCc5cc6ccccc6[nH]5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C31H37N9/c1-38-14-16-39(17-15-38)25-10-12-26(13-11-25)40-31-28(30(32)34-20-35-31)29(37-40)21-6-8-23(9-7-21)33-19-24-18-22-4-2-3-5-27(22)36-24/h2-9,18,20,25-26,33,36H,10-17,19H2,1H3,(H2,32,34,35)
InChIKeyDTAHSAPUHXWXSX-UHFFFAOYSA-N
XLogP4.90
TPSA103.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 6539967) is 3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3nc(-c4ccc(NCc5cc6ccccc6[nH]5)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DTAHSAPUHXWXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9/c1-38-14-16-39(17-15-38)25-10-12-26(13-11-25)40-31-28(30(32)34-20-35-31)29(37-40)21-6-8-23(9-7-21)33-19-24-18-22-4-2-3-5-27(22)36-24/h2-9,18,20,25-26,33,36H,10-17,19H2,1H3,(H2,32,34,35).
What are the key properties of 3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 535.70 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-indol-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 6539967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).