3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile

C18H20N6 — CID 57477969

IUPAC3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile
SMILESN#CCCC1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C18H20N6/c19-8-1-2-13-3-5-15(6-4-13)24-11-14(10-23-24)17-16-7-9-20-18(16)22-12-21-17/h7,9-13,15H,1-6H2,(H,20,21,22)
InChIKeyAEAQZXIDXVQHEY-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.86
Rot. Bonds4

About 3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile

3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile (PubChem CID 57477969) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile
PubChem CID57477969
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile
SMILESN#CCCC1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C18H20N6/c19-8-1-2-13-3-5-15(6-4-13)24-11-14(10-23-24)17-16-7-9-20-18(16)22-12-21-17/h7,9-13,15H,1-6H2,(H,20,21,22)
InChIKeyAEAQZXIDXVQHEY-UHFFFAOYSA-N
XLogP3.86
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-methylcyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145187220
4-[1-[1-(benzenesulfonyl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155534619
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 174966126
N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
CID 57477965
N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine
CID 118040536
2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155531535
CID 163642953
CID 163642953
[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile
CID 163860957
(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
(3S)-3-deuterio-3-(1,3,3,4,4-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704791
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile?
The IUPAC name of 3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile (CID 57477969) is 3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile.
What is the SMILES notation for 3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile?
The canonical SMILES for 3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile is N#CCCC1CCC(n2cc(-c3ncnc4[nH]ccc34)cn2)CC1.
What is the InChIKey of 3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile?
The InChIKey is AEAQZXIDXVQHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c19-8-1-2-13-3-5-15(6-4-13)24-11-14(10-23-24)17-16-7-9-20-18(16)22-12-21-17/h7,9-13,15H,1-6H2,(H,20,21,22).
What are the key properties of 3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile?
3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile has a molecular weight of 320.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile is sourced from PubChem (CID 57477969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).