(7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

C27H22ClF5N6O2 — CID 58075611

IUPAC(7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(N4CC(F)(F)C4)n2)CC[C@H]3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C27H22ClF5N6O2/c1-40-21-10-16(4-9-20(21)38-11-22(28)34-14-38)35-25-36-23-18(15-2-5-17(6-3-15)41-27(31,32)33)7-8-19(23)24(37-25)39-12-26(29,30)13-39/h2-6,9-11,14,18H,7-8,12-13H2,1H3,(H,35,36,37)/t18-/m0/s1
InChIKeyCRVGFRXJFDJBLM-SFHVURJKSA-N
MW592.96 g/mol
LogP6.50
Rot. Bonds7

About (7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

(7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (PubChem CID 58075611) has the molecular formula C27H22ClF5N6O2 and a molecular weight of 592.96 g/mol. Its IUPAC name is (7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.

Molecular Properties

Compound Name(7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
PubChem CID58075611
Molecular FormulaC27H22ClF5N6O2
Molecular Weight592.96 g/mol
Exact Mass592.14
IUPAC Name(7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(N4CC(F)(F)C4)n2)CC[C@H]3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C27H22ClF5N6O2/c1-40-21-10-16(4-9-20(21)38-11-22(28)34-14-38)35-25-36-23-18(15-2-5-17(6-3-15)41-27(31,32)33)7-8-19(23)24(37-25)39-12-26(29,30)13-39/h2-6,9-11,14,18H,7-8,12-13H2,1H3,(H,35,36,37)/t18-/m0/s1
InChIKeyCRVGFRXJFDJBLM-SFHVURJKSA-N
XLogP6.50
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.96
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine?
The IUPAC name of (7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (CID 58075611) is (7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.
What is the SMILES notation for (7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine?
The canonical SMILES for (7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4CC(F)(F)C4)n2)CC[C@H]3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of (7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine?
The InChIKey is CRVGFRXJFDJBLM-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22ClF5N6O2/c1-40-21-10-16(4-9-20(21)38-11-22(28)34-14-38)35-25-36-23-18(15-2-5-17(6-3-15)41-27(31,32)33)7-8-19(23)24(37-25)39-12-26(29,30)13-39/h2-6,9-11,14,18H,7-8,12-13H2,1H3,(H,35,36,37)/t18-/m0/s1.
What are the key properties of (7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine?
(7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine has a molecular weight of 592.96 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is sourced from PubChem (CID 58075611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).