3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile

C22H18ClFN8 — CID 58270364

IUPAC3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncnc3c2ccn3C2CCN(c3ncc(F)cn3)CC2)c(Cl)c1
InChIInChI=1S/C22H18ClFN8/c23-18-9-14(10-25)1-2-19(18)30-20-17-5-8-32(21(17)29-13-28-20)16-3-6-31(7-4-16)22-26-11-15(24)12-27-22/h1-2,5,8-9,11-13,16H,3-4,6-7H2,(H,28,29,30)
InChIKeyQUBMNJUTSDHRNI-UHFFFAOYSA-N
MW448.89 g/mol
LogP4.47
Rot. Bonds4

About 3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile

3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 58270364) has the molecular formula C22H18ClFN8 and a molecular weight of 448.89 g/mol. Its IUPAC name is 3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
PubChem CID58270364
Molecular FormulaC22H18ClFN8
Molecular Weight448.89 g/mol
Exact Mass448.13
IUPAC Name3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncnc3c2ccn3C2CCN(c3ncc(F)cn3)CC2)c(Cl)c1
InChIInChI=1S/C22H18ClFN8/c23-18-9-14(10-25)1-2-19(18)30-20-17-5-8-32(21(17)29-13-28-20)16-3-6-31(7-4-16)22-26-11-15(24)12-27-22/h1-2,5,8-9,11-13,16H,3-4,6-7H2,(H,28,29,30)
InChIKeyQUBMNJUTSDHRNI-UHFFFAOYSA-N
XLogP4.47
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Bms-279700
CID 9844320
N-(2-chloro-6-methylphenyl)-12-(4-methylpiperazin-1-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9866128
3-Chloro-4-(10-methyl-2-pentan-3-yl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-7-yl)benzonitrile
CID 10134352
1-(2-Chloro-4-methyl-phenyl)-7-methyl-5-(1-propyl-butyl)-1,3,4,5-tetrahydro-1,5,8-triaza-acenaphthylene
CID 11189666
N-(2-chloro-6-methylphenyl)-12-piperidin-1-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 11257875
N-(2-chloro-6-methylphenyl)-12-[(3R)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 11384258
N-(2-chlorophenyl)-7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11438633
N-(2-chloro-6-methylphenyl)-12-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 11751637
N-(2-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416064
4-[[4-[4-[2-(2-Chloro-4-pyridinyl)-4-pyridinyl]-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
CID 162510838
4-[[4-[4-(2-Chloro-4-pyridinyl)-2,6-difluoroanilino]pyrimidin-2-yl]amino]benzonitrile
CID 162510863
N-(2-chloro-6-methylphenyl)-12-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 11418777

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile (CID 58270364) is 3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncnc3c2ccn3C2CCN(c3ncc(F)cn3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QUBMNJUTSDHRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN8/c23-18-9-14(10-25)1-2-19(18)30-20-17-5-8-32(21(17)29-13-28-20)16-3-6-31(7-4-16)22-26-11-15(24)12-27-22/h1-2,5,8-9,11-13,16H,3-4,6-7H2,(H,28,29,30).
What are the key properties of 3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 448.89 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 58270364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).