4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

C18H19ClFN5 — CID 24993165

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(Cc2ccc(F)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H19ClFN5/c19-15-9-13(20)2-1-12(15)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
InChIKeyZXINHOSBLHPIPU-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.29
Rot. Bonds3

About 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 24993165) has the molecular formula C18H19ClFN5 and a molecular weight of 359.84 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID24993165
Molecular FormulaC18H19ClFN5
Molecular Weight359.84 g/mol
Exact Mass359.13
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(Cc2ccc(F)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H19ClFN5/c19-15-9-13(20)2-1-12(15)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
InChIKeyZXINHOSBLHPIPU-UHFFFAOYSA-N
XLogP3.29
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 24993165) is 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is NC1(Cc2ccc(F)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is ZXINHOSBLHPIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5/c19-15-9-13(20)2-1-12(15)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 359.84 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 24993165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).