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

C16H17N7 — CID 57478053

IUPAC2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCNCC1
InChIInChI=1S/C16H17N7/c17-5-2-16(3-7-18-8-4-16)23-10-12(9-22-23)14-13-1-6-19-15(13)21-11-20-14/h1,6,9-11,18H,2-4,7-8H2,(H,19,20,21)
InChIKeyNVEOPWFKDOYPAN-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.81
Rot. Bonds3

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

2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 57478053) has the molecular formula C16H17N7 and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
PubChem CID57478053
Molecular FormulaC16H17N7
Molecular Weight307.36 g/mol
Exact Mass307.15
IUPAC Name2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCNCC1
InChIInChI=1S/C16H17N7/c17-5-2-16(3-7-18-8-4-16)23-10-12(9-22-23)14-13-1-6-19-15(13)21-11-20-14/h1,6,9-11,18H,2-4,7-8H2,(H,19,20,21)
InChIKeyNVEOPWFKDOYPAN-UHFFFAOYSA-N
XLogP1.81
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile
CID 154631839
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813
2-[1-(4-methylcyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145187220
3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide
CID 159390267
2-[3-(4-methylpiperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 123217539
2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
CID 129132375
dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228
4-[1-(3-ethylazetidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 130252560
1-(fluoromethyl)-3-prop-2-ynyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 88578110
2-[1-(3-methoxypropanoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 177254063
2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67391744

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile (CID 57478053) is 2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCNCC1.
What is the InChIKey of 2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile?
The InChIKey is NVEOPWFKDOYPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7/c17-5-2-16(3-7-18-8-4-16)23-10-12(9-22-23)14-13-1-6-19-15(13)21-11-20-14/h1,6,9-11,18H,2-4,7-8H2,(H,19,20,21).
What are the key properties of 2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile?
2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile has a molecular weight of 307.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 57478053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).