[4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

C22H24FN7 — CID 24967496

IUPAC[4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESCn1cc(-c2cc(F)cc(C3(CN)CCN(c4ncnc5[nH]ccc45)CC3)c2)cn1
InChIInChI=1S/C22H24FN7/c1-29-12-16(11-28-29)15-8-17(10-18(23)9-15)22(13-24)3-6-30(7-4-22)21-19-2-5-25-20(19)26-14-27-21/h2,5,8-12,14H,3-4,6-7,13,24H2,1H3,(H,25,26,27)
InChIKeyAFIQQHPBZFRPTK-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.99
Rot. Bonds4

About [4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

[4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (PubChem CID 24967496) has the molecular formula C22H24FN7 and a molecular weight of 405.48 g/mol. Its IUPAC name is [4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
PubChem CID24967496
Molecular FormulaC22H24FN7
Molecular Weight405.48 g/mol
Exact Mass405.21
IUPAC Name[4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESCn1cc(-c2cc(F)cc(C3(CN)CCN(c4ncnc5[nH]ccc45)CC3)c2)cn1
InChIInChI=1S/C22H24FN7/c1-29-12-16(11-28-29)15-8-17(10-18(23)9-15)22(13-24)3-6-30(7-4-22)21-19-2-5-25-20(19)26-14-27-21/h2,5,8-12,14H,3-4,6-7,13,24H2,1H3,(H,25,26,27)
InChIKeyAFIQQHPBZFRPTK-UHFFFAOYSA-N
XLogP2.99
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The IUPAC name of [4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (CID 24967496) is [4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for [4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The canonical SMILES for [4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is Cn1cc(-c2cc(F)cc(C3(CN)CCN(c4ncnc5[nH]ccc45)CC3)c2)cn1.
What is the InChIKey of [4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The InChIKey is AFIQQHPBZFRPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7/c1-29-12-16(11-28-29)15-8-17(10-18(23)9-15)22(13-24)3-6-30(7-4-22)21-19-2-5-25-20(19)26-14-27-21/h2,5,8-12,14H,3-4,6-7,13,24H2,1H3,(H,25,26,27).
What are the key properties of [4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
[4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine has a molecular weight of 405.48 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 24967496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).