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

C23H29F2N7O — CID 146171801

IUPAC1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1nc(OCc2ccncc2)nc2c1cnn2CC1CCC(CN2CCC(F)(F)C2)CC1
InChIInChI=1S/C23H29F2N7O/c24-23(25)7-10-31(15-23)12-16-1-3-17(4-2-16)13-32-21-19(11-28-32)20(26)29-22(30-21)33-14-18-5-8-27-9-6-18/h5-6,8-9,11,16-17H,1-4,7,10,12-15H2,(H2,26,29,30)
InChIKeyWJMKQRRSJVHJMK-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.53
Rot. Bonds7

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

1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146171801) has the molecular formula C23H29F2N7O and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146171801
Molecular FormulaC23H29F2N7O
Molecular Weight457.53 g/mol
Exact Mass457.24
IUPAC Name1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1nc(OCc2ccncc2)nc2c1cnn2CC1CCC(CN2CCC(F)(F)C2)CC1
InChIInChI=1S/C23H29F2N7O/c24-23(25)7-10-31(15-23)12-16-1-3-17(4-2-16)13-32-21-19(11-28-32)20(26)29-22(30-21)33-14-18-5-8-27-9-6-18/h5-6,8-9,11,16-17H,1-4,7,10,12-15H2,(H2,26,29,30)
InChIKeyWJMKQRRSJVHJMK-UHFFFAOYSA-N
XLogP3.53
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine (CID 146171801) is 1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1nc(OCc2ccncc2)nc2c1cnn2CC1CCC(CN2CCC(F)(F)C2)CC1.
What is the InChIKey of 1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WJMKQRRSJVHJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O/c24-23(25)7-10-31(15-23)12-16-1-3-17(4-2-16)13-32-21-19(11-28-32)20(26)29-22(30-21)33-14-18-5-8-27-9-6-18/h5-6,8-9,11,16-17H,1-4,7,10,12-15H2,(H2,26,29,30).
What are the key properties of 1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 457.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]cyclohexyl]methyl]-6-(pyridin-4-ylmethoxy)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146171801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).