(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone

C25H23F2N5O — CID 67219686

IUPAC(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone
SMILESNc1ncnc2c1c(C(=O)c1cccc(NCc3c(F)cccc3F)c1)cn2C1CCCC1
InChIInChI=1S/C25H23F2N5O/c26-20-9-4-10-21(27)18(20)12-29-16-6-3-5-15(11-16)23(33)19-13-32(17-7-1-2-8-17)25-22(19)24(28)30-14-31-25/h3-6,9-11,13-14,17,29H,1-2,7-8,12H2,(H2,28,30,31)
InChIKeyBXEGUONOHMHPPM-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.25
Rot. Bonds6

About (4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone

(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone (PubChem CID 67219686) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is (4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone.

Molecular Properties

Compound Name(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone
PubChem CID67219686
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone
SMILESNc1ncnc2c1c(C(=O)c1cccc(NCc3c(F)cccc3F)c1)cn2C1CCCC1
InChIInChI=1S/C25H23F2N5O/c26-20-9-4-10-21(27)18(20)12-29-16-6-3-5-15(11-16)23(33)19-13-32(17-7-1-2-8-17)25-22(19)24(28)30-14-31-25/h3-6,9-11,13-14,17,29H,1-2,7-8,12H2,(H2,28,30,31)
InChIKeyBXEGUONOHMHPPM-UHFFFAOYSA-N
XLogP5.25
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide
CID 67220331
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 67218762
(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-(3-phenylphenyl)methanone
CID 67219744
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 67218783
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 67219664
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
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-ethoxyphenyl)urea
CID 67219588
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethenylbenzenesulfonamide
CID 67219149
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide
CID 87314396
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea
CID 67219779

Frequently Asked Questions

What is the IUPAC name of (4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone?
The IUPAC name of (4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone (CID 67219686) is (4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone.
What is the SMILES notation for (4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone?
The canonical SMILES for (4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone is Nc1ncnc2c1c(C(=O)c1cccc(NCc3c(F)cccc3F)c1)cn2C1CCCC1.
What is the InChIKey of (4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone?
The InChIKey is BXEGUONOHMHPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c26-20-9-4-10-21(27)18(20)12-29-16-6-3-5-15(11-16)23(33)19-13-32(17-7-1-2-8-17)25-22(19)24(28)30-14-31-25/h3-6,9-11,13-14,17,29H,1-2,7-8,12H2,(H2,28,30,31).
What are the key properties of (4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone?
(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone has a molecular weight of 447.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone is sourced from PubChem (CID 67219686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).