N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide

C27H26FN5O3 — CID 134283096

IUPACN-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)c23)CC1
InChIInChI=1S/C27H26FN5O3/c1-16(34)32-19-6-8-20(9-7-19)33-27-24-23(14-29-26(24)30-15-31-27)25(35)17-2-10-21(11-3-17)36-22-12-4-18(28)5-13-22/h2-5,10-15,19-20H,6-9H2,1H3,(H,32,34)(H2,29,30,31,33)
InChIKeyXUNRXNCXRCGIIV-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.98
Rot. Bonds7

About N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide

N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 134283096) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
PubChem CID134283096
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC NameN-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)c23)CC1
InChIInChI=1S/C27H26FN5O3/c1-16(34)32-19-6-8-20(9-7-19)33-27-24-23(14-29-26(24)30-15-31-27)25(35)17-2-10-21(11-3-17)36-22-12-4-18(28)5-13-22/h2-5,10-15,19-20H,6-9H2,1H3,(H,32,34)(H2,29,30,31,33)
InChIKeyXUNRXNCXRCGIIV-UHFFFAOYSA-N
XLogP4.98
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]-methylene]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 89463752
1-[4-[[[5-[3-(3-fluorophenoxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 168274289
1-[4-[[[5-[3-(4-fluorophenoxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 168295385
Furo[2,3-d]pyrimidine deriv. 7h
CID 5329810
Furo[2,3-d]pyrimidine deriv. 7m
CID 5329814
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901682
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901683
1-cyclopropyl-N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901685
2-{[2-({5-[3-(dimethylamino)propyl]-2-methoxyphenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25218568
(2~{s})-2-[[4-[4-Azanyl-5-(4-Phenoxyphenyl)pyrrolo[2,3-D]pyrimidin-7-Yl]cyclohexyl]amino]-4-Methyl-Pentanamide
CID 131632970
(2~{s})-2-[[4-[4-Azanyl-5-(4-Phenoxyphenyl)pyrrolo[2,3-D]pyrimidin-7-Yl]cyclohexyl]amino]-~{n},4-Dimethyl-Pentanamide
CID 131632971

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 134283096) is N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)c23)CC1.
What is the InChIKey of N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The InChIKey is XUNRXNCXRCGIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-16(34)32-19-6-8-20(9-7-19)33-27-24-23(14-29-26(24)30-15-31-27)25(35)17-2-10-21(11-3-17)36-22-12-4-18(28)5-13-22/h2-5,10-15,19-20H,6-9H2,1H3,(H,32,34)(H2,29,30,31,33).
What are the key properties of N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 487.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 134283096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).