3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C28H28F3N7O3 — CID 175664538

IUPAC3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOCCN(C)Cc1cc2ncn(-c3nc(-c4ccc(F)cc4C(=O)N4CC(F)(F)C4)cc(C4CC4)n3)c(=O)c2[nH]1
InChIInChI=1S/C28H28F3N7O3/c1-36(7-8-41-2)12-18-10-23-24(33-18)26(40)38(15-32-23)27-34-21(16-3-4-16)11-22(35-27)19-6-5-17(29)9-20(19)25(39)37-13-28(30,31)14-37/h5-6,9-11,15-16,33H,3-4,7-8,12-14H2,1-2H3
InChIKeyLVDJPMFLNVMYKO-UHFFFAOYSA-N
MW567.57 g/mol
LogP3.36
Rot. Bonds9

About 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 175664538) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID175664538
Molecular FormulaC28H28F3N7O3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC Name3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOCCN(C)Cc1cc2ncn(-c3nc(-c4ccc(F)cc4C(=O)N4CC(F)(F)C4)cc(C4CC4)n3)c(=O)c2[nH]1
InChIInChI=1S/C28H28F3N7O3/c1-36(7-8-41-2)12-18-10-23-24(33-18)26(40)38(15-32-23)27-34-21(16-3-4-16)11-22(35-27)19-6-5-17(29)9-20(19)25(39)37-13-28(30,31)14-37/h5-6,9-11,15-16,33H,3-4,7-8,12-14H2,1-2H3
InChIKeyLVDJPMFLNVMYKO-UHFFFAOYSA-N
XLogP3.36
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxypropyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 175664540
3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 172608633
1-cyclopropyl-N-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-2-oxopyridine-3-carboxamide;ethane
CID 176972474
3-[4-[2-[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-4-fluorophenyl]-6-cyclopropyl-2-pyridinyl]-6-(propylaminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one;ethane
CID 172608646
6-chloro-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-1H-pyridin-2-one
CID 176972275
2-[2-cyclopropyl-6-[4-cyclopropyl-7-oxo-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide
CID 172581039
N-[4-[4-cyano-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-5-[(cyclobutylmethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide;ethane
CID 176972864
7-cyclopropyl-1-ethyl-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 39683908
N-(1,3-benzothiazol-2-yl)-1-(2,4-difluorobenzoyl)-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 34264337
[2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-fluorophenyl]-(3-fluoroazetidin-1-yl)methanone
CID 172581072
2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane
CID 172580981
N-(1-aminopropan-2-yl)-2-cyclopropyl-6-fluoro-N-methylquinoline-4-carboxamide
CID 119582736

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 175664538) is 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is COCCN(C)Cc1cc2ncn(-c3nc(-c4ccc(F)cc4C(=O)N4CC(F)(F)C4)cc(C4CC4)n3)c(=O)c2[nH]1.
What is the InChIKey of 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is LVDJPMFLNVMYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-36(7-8-41-2)12-18-10-23-24(33-18)26(40)38(15-32-23)27-34-21(16-3-4-16)11-22(35-27)19-6-5-17(29)9-20(19)25(39)37-13-28(30,31)14-37/h5-6,9-11,15-16,33H,3-4,7-8,12-14H2,1-2H3.
What are the key properties of 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 567.57 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-6-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]pyrimidin-2-yl]-6-[[2-methoxyethyl(methyl)amino]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 175664538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).