N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide

C20H28F2N6O — CID 71223100

IUPACN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H28F2N6O/c21-20(22)7-5-15(6-8-20)19(29)26-17-16-13-25-28(18(16)24-14-23-17)12-11-27-9-3-1-2-4-10-27/h13-15H,1-12H2,(H,23,24,26,29)
InChIKeyLWGFCPSEYJLPLN-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.47
Rot. Bonds5

About N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide

N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 71223100) has the molecular formula C20H28F2N6O and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID71223100
Molecular FormulaC20H28F2N6O
Molecular Weight406.48 g/mol
Exact Mass406.23
IUPAC NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H28F2N6O/c21-20(22)7-5-15(6-8-20)19(29)26-17-16-13-25-28(18(16)24-14-23-17)12-11-27-9-3-1-2-4-10-27/h13-15H,1-12H2,(H,23,24,26,29)
InChIKeyLWGFCPSEYJLPLN-UHFFFAOYSA-N
XLogP3.47
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide (CID 71223100) is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide is O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is LWGFCPSEYJLPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N6O/c21-20(22)7-5-15(6-8-20)19(29)26-17-16-13-25-28(18(16)24-14-23-17)12-11-27-9-3-1-2-4-10-27/h13-15H,1-12H2,(H,23,24,26,29).
What are the key properties of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide?
N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 406.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 71223100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).