4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C25H28FN7O — CID 71205941

IUPAC4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cccc(F)c1CN1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C25H28FN7O/c1-34-23-4-2-3-22(26)21(23)15-31-9-6-18(7-10-31)32-13-19(14-32)33-12-17(11-30-33)24-20-5-8-27-25(20)29-16-28-24/h2-5,8,11-12,16,18-19H,6-7,9-10,13-15H2,1H3,(H,27,28,29)
InChIKeyANPMHLJDFLPGRR-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.49
Rot. Bonds6

About 4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 71205941) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID71205941
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1cccc(F)c1CN1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C25H28FN7O/c1-34-23-4-2-3-22(26)21(23)15-31-9-6-18(7-10-31)32-13-19(14-32)33-12-17(11-30-33)24-20-5-8-27-25(20)29-16-28-24/h2-5,8,11-12,16,18-19H,6-7,9-10,13-15H2,1H3,(H,27,28,29)
InChIKeyANPMHLJDFLPGRR-UHFFFAOYSA-N
XLogP3.49
TPSA75.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 71205941) is 4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is COc1cccc(F)c1CN1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is ANPMHLJDFLPGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-34-23-4-2-3-22(26)21(23)15-31-9-6-18(7-10-31)32-13-19(14-32)33-12-17(11-30-33)24-20-5-8-27-25(20)29-16-28-24/h2-5,8,11-12,16,18-19H,6-7,9-10,13-15H2,1H3,(H,27,28,29).
What are the key properties of 4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 461.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 71205941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).