3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane

C15H25ClN6 — CID 144658204

IUPAC3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane
SMILESCC.CC1CCN(N)CC1N(C)c1nc(Cl)nc2[nH]ccc12
InChIInChI=1S/C13H19ClN6.C2H6/c1-8-4-6-20(15)7-10(8)19(2)12-9-3-5-16-11(9)17-13(14)18-12;1-2/h3,5,8,10H,4,6-7,15H2,1-2H3,(H,16,17,18);1-2H3
InChIKeyJEUGBHDJCSEJHD-UHFFFAOYSA-N
MW324.86 g/mol
LogP2.66
Rot. Bonds2

About 3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane

3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane (PubChem CID 144658204) has the molecular formula C15H25ClN6 and a molecular weight of 324.86 g/mol. Its IUPAC name is 3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane.

Molecular Properties

Compound Name3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane
PubChem CID144658204
Molecular FormulaC15H25ClN6
Molecular Weight324.86 g/mol
Exact Mass324.18
IUPAC Name3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane
SMILESCC.CC1CCN(N)CC1N(C)c1nc(Cl)nc2[nH]ccc12
InChIInChI=1S/C13H19ClN6.C2H6/c1-8-4-6-20(15)7-10(8)19(2)12-9-3-5-16-11(9)17-13(14)18-12;1-2/h3,5,8,10H,4,6-7,15H2,1-2H3,(H,16,17,18);1-2H3
InChIKeyJEUGBHDJCSEJHD-UHFFFAOYSA-N
XLogP2.66
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 159001714
(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 57434379
3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 75060862
N,4-dimethyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 68742122
N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 11473598
(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 22282974
N-methyl-N-(4-methyl-1-pyridin-2-ylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22282908
N-methyl-N-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22282985
N-methyl-N-(2-methylcyclopentyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172970961
N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69411062
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid
CID 22282931
N-[(3R,4R)-1-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 171354308

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane?
The IUPAC name of 3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane (CID 144658204) is 3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane.
What is the SMILES notation for 3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane?
The canonical SMILES for 3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane is CC.CC1CCN(N)CC1N(C)c1nc(Cl)nc2[nH]ccc12.
What is the InChIKey of 3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane?
The InChIKey is JEUGBHDJCSEJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN6.C2H6/c1-8-4-6-20(15)7-10(8)19(2)12-9-3-5-16-11(9)17-13(14)18-12;1-2/h3,5,8,10H,4,6-7,15H2,1-2H3,(H,16,17,18);1-2H3.
What are the key properties of 3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane?
3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane has a molecular weight of 324.86 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-N,4-dimethylpiperidine-1,3-diamine;ethane is sourced from PubChem (CID 144658204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).