3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

C18H21ClFN7O2 — CID 170117515

IUPAC3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1nn(C2CCOCC2)c(C2(F)CC2)c1Nc1ncc2c(Cl)nn(C)c2n1
InChIInChI=1S/C18H21ClFN7O2/c1-26-15-11(14(19)24-26)9-21-17(23-15)22-12-13(18(20)5-6-18)27(25-16(12)28-2)10-3-7-29-8-4-10/h9-10H,3-8H2,1-2H3,(H,21,22,23)
InChIKeyWBNGFILQZAEXNC-UHFFFAOYSA-N
MW421.86 g/mol
LogP3.28
Rot. Bonds5

About 3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 170117515) has the molecular formula C18H21ClFN7O2 and a molecular weight of 421.86 g/mol. Its IUPAC name is 3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID170117515
Molecular FormulaC18H21ClFN7O2
Molecular Weight421.86 g/mol
Exact Mass421.14
IUPAC Name3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1nn(C2CCOCC2)c(C2(F)CC2)c1Nc1ncc2c(Cl)nn(C)c2n1
InChIInChI=1S/C18H21ClFN7O2/c1-26-15-11(14(19)24-26)9-21-17(23-15)22-12-13(18(20)5-6-18)27(25-16(12)28-2)10-3-7-29-8-4-10/h9-10H,3-8H2,1-2H3,(H,21,22,23)
InChIKeyWBNGFILQZAEXNC-UHFFFAOYSA-N
XLogP3.28
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 170117515) is 3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is COc1nn(C2CCOCC2)c(C2(F)CC2)c1Nc1ncc2c(Cl)nn(C)c2n1.
What is the InChIKey of 3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is WBNGFILQZAEXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN7O2/c1-26-15-11(14(19)24-26)9-21-17(23-15)22-12-13(18(20)5-6-18)27(25-16(12)28-2)10-3-7-29-8-4-10/h9-10H,3-8H2,1-2H3,(H,21,22,23).
What are the key properties of 3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 421.86 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 170117515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).