2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile

C26H27FN8O — CID 176685179

IUPAC2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC3(CCC3)c3c(N4CCN(C(=O)C5(C#N)CCC5)C(CF)C4)ncnc32)c1
InChIInChI=1S/C26H27FN8O/c27-12-19-14-33(9-10-34(19)24(36)25(15-29)4-1-5-25)22-21-23(32-17-31-22)35(16-26(21)6-2-7-26)20-11-18(13-28)3-8-30-20/h3,8,11,17,19H,1-2,4-7,9-10,12,14,16H2
InChIKeyXKLILFMFTQYESE-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.00
Rot. Bonds4

About 2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile

2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (PubChem CID 176685179) has the molecular formula C26H27FN8O and a molecular weight of 486.56 g/mol. Its IUPAC name is 2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
PubChem CID176685179
Molecular FormulaC26H27FN8O
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC3(CCC3)c3c(N4CCN(C(=O)C5(C#N)CCC5)C(CF)C4)ncnc32)c1
InChIInChI=1S/C26H27FN8O/c27-12-19-14-33(9-10-34(19)24(36)25(15-29)4-1-5-25)22-21-23(32-17-31-22)35(16-26(21)6-2-7-26)20-11-18(13-28)3-8-30-20/h3,8,11,17,19H,1-2,4-7,9-10,12,14,16H2
InChIKeyXKLILFMFTQYESE-UHFFFAOYSA-N
XLogP3.00
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

1-Acetyl-4-(2-(3,3-difluoropyrrolidin-1-yl)-6-(4-(trifluoromethyl)pyridin-2-ylamino)pyrimidin-4-yl)piperidine-4-carbonitrile
CID 117685326
US9433622, Dmx-73
CID 129626900
6-[2-Oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
CID 97493822
6-[2-Oxo-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
CID 97493875
8-(5-Fluoropyrimidin-2-yl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493892
9-(5-Fluoropyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 118744455
9-(5-Fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 118744473
6-(1-Oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile
CID 118744633
2-(Pyridin-3-ylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one
CID 118746487
3-[2-(Diethylamino)pyridin-4-YL]-1-[4-(pyrimidin-2-YL)piperazin-1-YL]propan-1-one
CID 53186097
6-(1-Oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 118744632
2-[[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 71084948

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (CID 176685179) is 2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CC3(CCC3)c3c(N4CCN(C(=O)C5(C#N)CCC5)C(CF)C4)ncnc32)c1.
What is the InChIKey of 2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The InChIKey is XKLILFMFTQYESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O/c27-12-19-14-33(9-10-34(19)24(36)25(15-29)4-1-5-25)22-21-23(32-17-31-22)35(16-26(21)6-2-7-26)20-11-18(13-28)3-8-30-20/h3,8,11,17,19H,1-2,4-7,9-10,12,14,16H2.
What are the key properties of 2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile has a molecular weight of 486.56 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-cyanocyclobutanecarbonyl)-3-(fluoromethyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 176685179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).