1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride

C13H18ClN5 — CID 166509639

IUPAC1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride
SMILESC=C(N)C1CCN(c2ncnc3[nH]ccc23)CC1.Cl
InChIInChI=1S/C13H17N5.ClH/c1-9(14)10-3-6-18(7-4-10)13-11-2-5-15-12(11)16-8-17-13;/h2,5,8,10H,1,3-4,6-7,14H2,(H,15,16,17);1H
InChIKeyIPCYOJBITPNCLW-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.07
Rot. Bonds2

About 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride

1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride (PubChem CID 166509639) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride
PubChem CID166509639
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Name1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride
SMILESC=C(N)C1CCN(c2ncnc3[nH]ccc23)CC1.Cl
InChIInChI=1S/C13H17N5.ClH/c1-9(14)10-3-6-18(7-4-10)13-11-2-5-15-12(11)16-8-17-13;/h2,5,8,10H,1,3-4,6-7,14H2,(H,15,16,17);1H
InChIKeyIPCYOJBITPNCLW-UHFFFAOYSA-N
XLogP2.07
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
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
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317
N-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 99773777
pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95556169
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 57382810
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 166235530
(4-chlorophenyl)-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
CID 24829098

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride?
The IUPAC name of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride (CID 166509639) is 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride.
What is the SMILES notation for 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride?
The canonical SMILES for 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride is C=C(N)C1CCN(c2ncnc3[nH]ccc23)CC1.Cl.
What is the InChIKey of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride?
The InChIKey is IPCYOJBITPNCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5.ClH/c1-9(14)10-3-6-18(7-4-10)13-11-2-5-15-12(11)16-8-17-13;/h2,5,8,10H,1,3-4,6-7,14H2,(H,15,16,17);1H.
What are the key properties of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride?
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride has a molecular weight of 279.77 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride is sourced from PubChem (CID 166509639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).