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

C18H20ClN5 — CID 24829098

IUPAC(4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESNC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H20ClN5/c19-14-3-1-12(2-4-14)16(20)13-6-9-24(10-7-13)18-15-5-8-21-17(15)22-11-23-18/h1-5,8,11,13,16H,6-7,9-10,20H2,(H,21,22,23)
InChIKeyCUQIEUIMKDNKMI-UHFFFAOYSA-N
MW341.85 g/mol
LogP3.53
Rot. Bonds3

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

(4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (PubChem CID 24829098) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
PubChem CID24829098
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name(4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESNC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H20ClN5/c19-14-3-1-12(2-4-14)16(20)13-6-9-24(10-7-13)18-15-5-8-21-17(15)22-11-23-18/h1-5,8,11,13,16H,6-7,9-10,20H2,(H,21,22,23)
InChIKeyCUQIEUIMKDNKMI-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-amino-2-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52942566
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride
CID 166509639
4-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 146084212
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943
4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 68731425
2-amino-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 59395903
4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 45141619
4-(2-aminoethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 142704434
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
N-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 99773777

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The IUPAC name of (4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (CID 24829098) is (4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for (4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The canonical SMILES for (4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is NC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of (4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The InChIKey is CUQIEUIMKDNKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c19-14-3-1-12(2-4-14)16(20)13-6-9-24(10-7-13)18-15-5-8-21-17(15)22-11-23-18/h1-5,8,11,13,16H,6-7,9-10,20H2,(H,21,22,23).
What are the key properties of (4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
(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 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 24829098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).