1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C29H32N6OS — CID 46229262

IUPAC1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3c(c1)C=C(Cc1cccs1)C3)nn2C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C29H32N6OS/c30-28-26-27(21-4-3-20-14-19(15-22(20)17-21)16-25-2-1-13-37-25)33-35(29(26)32-18-31-28)24-7-5-23(6-8-24)34-9-11-36-12-10-34/h1-4,13,15,17-18,23-24H,5-12,14,16H2,(H2,30,31,32)
InChIKeyZRQUTIZWUGFFLE-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.14
Rot. Bonds5

About 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 46229262) has the molecular formula C29H32N6OS and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID46229262
Molecular FormulaC29H32N6OS
Molecular Weight512.68 g/mol
Exact Mass512.24
IUPAC Name1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3c(c1)C=C(Cc1cccs1)C3)nn2C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C29H32N6OS/c30-28-26-27(21-4-3-20-14-19(15-22(20)17-21)16-25-2-1-13-37-25)33-35(29(26)32-18-31-28)24-7-5-23(6-8-24)34-9-11-36-12-10-34/h1-4,13,15,17-18,23-24H,5-12,14,16H2,(H2,30,31,32)
InChIKeyZRQUTIZWUGFFLE-UHFFFAOYSA-N
XLogP5.14
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 46229262) is 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3c(c1)C=C(Cc1cccs1)C3)nn2C1CCC(N2CCOCC2)CC1.
What is the InChIKey of 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZRQUTIZWUGFFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6OS/c30-28-26-27(21-4-3-20-14-19(15-22(20)17-21)16-25-2-1-13-37-25)33-35(29(26)32-18-31-28)24-7-5-23(6-8-24)34-9-11-36-12-10-34/h1-4,13,15,17-18,23-24H,5-12,14,16H2,(H2,30,31,32).
What are the key properties of 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 512.68 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylcyclohexyl)-3-[2-(thiophen-2-ylmethyl)-1H-inden-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 46229262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).