N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine

C22H19ClF2N4O — CID 143966068

IUPACN-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESFCCn1ccc2ncnc(NC3=CCC(Cl)=C(OCc4cccc(F)c4)C=C3)c21
InChIInChI=1S/C22H19ClF2N4O/c23-18-6-4-17(5-7-20(18)30-13-15-2-1-3-16(25)12-15)28-22-21-19(26-14-27-22)8-10-29(21)11-9-24/h1-5,7-8,10,12,14H,6,9,11,13H2,(H,26,27,28)
InChIKeyDBUURNFLKFKLRC-UHFFFAOYSA-N
MW428.87 g/mol
LogP5.46
Rot. Bonds7

About N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine

N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 143966068) has the molecular formula C22H19ClF2N4O and a molecular weight of 428.87 g/mol. Its IUPAC name is N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID143966068
Molecular FormulaC22H19ClF2N4O
Molecular Weight428.87 g/mol
Exact Mass428.12
IUPAC NameN-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESFCCn1ccc2ncnc(NC3=CCC(Cl)=C(OCc4cccc(F)c4)C=C3)c21
InChIInChI=1S/C22H19ClF2N4O/c23-18-6-4-17(5-7-20(18)30-13-15-2-1-3-16(25)12-15)28-22-21-19(26-14-27-22)8-10-29(21)11-9-24/h1-5,7-8,10,12,14H,6,9,11,13H2,(H,26,27,28)
InChIKeyDBUURNFLKFKLRC-UHFFFAOYSA-N
XLogP5.46
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.87
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-6-(1H-pyrrol-3-yl)quinazolin-4-amine
CID 143748499
2-[4-[2-chloro-3-[(3-fluorophenyl)methoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 90004837
5-[3-(dimethylamino)propyl]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 90757125
2-[2-[4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 59453268
2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 143477779
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine
CID 141281338
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(2-morpholin-4-ylethyl)pyrrol-1-yl]quinazolin-4-amine
CID 141179850
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
N-(4-fluoro-2-propan-2-yloxyphenyl)-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 137351485
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68887058
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-pyrrolidin-1-ylsulfonylphenyl)quinazolin-4-amine
CID 71662405
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine
CID 141179829

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine (CID 143966068) is N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine is FCCn1ccc2ncnc(NC3=CCC(Cl)=C(OCc4cccc(F)c4)C=C3)c21.
What is the InChIKey of N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is DBUURNFLKFKLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O/c23-18-6-4-17(5-7-20(18)30-13-15-2-1-3-16(25)12-15)28-22-21-19(26-14-27-22)8-10-29(21)11-9-24/h1-5,7-8,10,12,14H,6,9,11,13H2,(H,26,27,28).
What are the key properties of N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 428.87 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-[(3-fluorophenyl)methoxy]cyclohepta-1,4,6-trien-1-yl]-5-(2-fluoroethyl)pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 143966068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).