6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C23H31N7O — CID 146171834

IUPAC6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1nc(OCc2ccncc2)nc2c1cnn2CC1CCC(CN2CCCC2)CC1
InChIInChI=1S/C23H31N7O/c24-21-20-13-26-30(15-18-5-3-17(4-6-18)14-29-11-1-2-12-29)22(20)28-23(27-21)31-16-19-7-9-25-10-8-19/h7-10,13,17-18H,1-6,11-12,14-16H2,(H2,24,27,28)
InChIKeyPDAHFYUNULUPCC-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.28
Rot. Bonds7

About 6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146171834) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146171834
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1nc(OCc2ccncc2)nc2c1cnn2CC1CCC(CN2CCCC2)CC1
InChIInChI=1S/C23H31N7O/c24-21-20-13-26-30(15-18-5-3-17(4-6-18)14-29-11-1-2-12-29)22(20)28-23(27-21)31-16-19-7-9-25-10-8-19/h7-10,13,17-18H,1-6,11-12,14-16H2,(H2,24,27,28)
InChIKeyPDAHFYUNULUPCC-UHFFFAOYSA-N
XLogP3.28
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 146171834) is 6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1nc(OCc2ccncc2)nc2c1cnn2CC1CCC(CN2CCCC2)CC1.
What is the InChIKey of 6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PDAHFYUNULUPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c24-21-20-13-26-30(15-18-5-3-17(4-6-18)14-29-11-1-2-12-29)22(20)28-23(27-21)31-16-19-7-9-25-10-8-19/h7-10,13,17-18H,1-6,11-12,14-16H2,(H2,24,27,28).
What are the key properties of 6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 421.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146171834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).