1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine

C21H23F2N5 — CID 118030968

IUPAC1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESC=c1nc([C@@H]2CC[C@H]2c2ccccn2)nc2c1=CNN2C1CCC(F)(F)CC1
InChIInChI=1S/C21H23F2N5/c1-13-17-12-25-28(14-7-9-21(22,23)10-8-14)20(17)27-19(26-13)16-6-5-15(16)18-4-2-3-11-24-18/h2-4,11-12,14-16,25H,1,5-10H2/t15-,16-/m1/s1
InChIKeyONULSFCGVWAZPR-HZPDHXFCSA-N
MW383.45 g/mol
LogP2.58
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine

1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 118030968) has the molecular formula C21H23F2N5 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID118030968
Molecular FormulaC21H23F2N5
Molecular Weight383.45 g/mol
Exact Mass383.19
IUPAC Name1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESC=c1nc([C@@H]2CC[C@H]2c2ccccn2)nc2c1=CNN2C1CCC(F)(F)CC1
InChIInChI=1S/C21H23F2N5/c1-13-17-12-25-28(14-7-9-21(22,23)10-8-14)20(17)27-19(26-13)16-6-5-15(16)18-4-2-3-11-24-18/h2-4,11-12,14-16,25H,1,5-10H2/t15-,16-/m1/s1
InChIKeyONULSFCGVWAZPR-HZPDHXFCSA-N
XLogP2.58
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine (CID 118030968) is 1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine is C=c1nc([C@@H]2CC[C@H]2c2ccccn2)nc2c1=CNN2C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is ONULSFCGVWAZPR-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H23F2N5/c1-13-17-12-25-28(14-7-9-21(22,23)10-8-14)20(17)27-19(26-13)16-6-5-15(16)18-4-2-3-11-24-18/h2-4,11-12,14-16,25H,1,5-10H2/t15-,16-/m1/s1.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine?
1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 383.45 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-4-methylidene-6-[(1R,2R)-2-pyridin-2-ylcyclobutyl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 118030968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).