N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide

C25H21F2N5O2 — CID 67220331

IUPACN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide
SMILESNc1ncnc2c1c(C(=O)c1cccc(NC(=O)c3ccc(F)cc3F)c1)cn2C1CCCC1
InChIInChI=1S/C25H21F2N5O2/c26-15-8-9-18(20(27)11-15)25(34)31-16-5-3-4-14(10-16)22(33)19-12-32(17-6-1-2-7-17)24-21(19)23(28)29-13-30-24/h3-5,8-13,17H,1-2,6-7H2,(H,31,34)(H2,28,29,30)
InChIKeyMDTOWEYQNJSULV-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.89
Rot. Bonds5

About N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide

N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide (PubChem CID 67220331) has the molecular formula C25H21F2N5O2 and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide
PubChem CID67220331
Molecular FormulaC25H21F2N5O2
Molecular Weight461.47 g/mol
Exact Mass461.17
IUPAC NameN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide
SMILESNc1ncnc2c1c(C(=O)c1cccc(NC(=O)c3ccc(F)cc3F)c1)cn2C1CCCC1
InChIInChI=1S/C25H21F2N5O2/c26-15-8-9-18(20(27)11-15)25(34)31-16-5-3-4-14(10-16)22(33)19-12-32(17-6-1-2-7-17)24-21(19)23(28)29-13-30-24/h3-5,8-13,17H,1-2,6-7H2,(H,31,34)(H2,28,29,30)
InChIKeyMDTOWEYQNJSULV-UHFFFAOYSA-N
XLogP4.89
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone
CID 67219686
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 67218783
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 67218762
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 67219664
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-ethoxyphenyl)urea
CID 67219588
(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-(3-phenylphenyl)methanone
CID 67219744
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide
CID 159440915
(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-(4-methylcyclohexyl)phenyl]methanone
CID 174494554
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 67219214
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 67219628
tert-butyl 4-[4-amino-5-[3-[(3,5-dichlorophenyl)carbamoylamino]benzoyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;1,3-dichloro-5-isocyanatobenzene
CID 159104175
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 10095290

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide (CID 67220331) is N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide is Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)c3ccc(F)cc3F)c1)cn2C1CCCC1.
What is the InChIKey of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide?
The InChIKey is MDTOWEYQNJSULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O2/c26-15-8-9-18(20(27)11-15)25(34)31-16-5-3-4-14(10-16)22(33)19-12-32(17-6-1-2-7-17)24-21(19)23(28)29-13-30-24/h3-5,8-13,17H,1-2,6-7H2,(H,31,34)(H2,28,29,30).
What are the key properties of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide?
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide has a molecular weight of 461.47 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 67220331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).