[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

C18H20ClN5 — CID 24762195

IUPAC[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESNCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
InChIKeyQOZMRRGNAZNWDN-UHFFFAOYSA-N
MW341.85 g/mol
LogP3.11
Rot. Bonds3

About [4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (PubChem CID 24762195) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
PubChem CID24762195
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESNCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
InChIKeyQOZMRRGNAZNWDN-UHFFFAOYSA-N
XLogP3.11
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The IUPAC name of [4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (CID 24762195) is [4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for [4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The canonical SMILES for [4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of [4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The InChIKey is QOZMRRGNAZNWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23).
What are the key properties of [4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine has a molecular weight of 341.85 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 24762195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).