2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone

C22H23ClF4N4O2 — CID 155688157

IUPAC2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone
SMILESCC(Nc1nc(Cl)nc2c1CC(CC(=O)N1CCOCC1)C2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23ClF4N4O2/c1-12(14-9-15(22(25,26)27)11-16(24)10-14)28-20-17-6-13(7-18(17)29-21(23)30-20)8-19(32)31-2-4-33-5-3-31/h9-13H,2-8H2,1H3,(H,28,29,30)
InChIKeyDCRKPCBBRNXCPH-UHFFFAOYSA-N
MW486.90 g/mol
LogP4.42
Rot. Bonds5

About 2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone

2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone (PubChem CID 155688157) has the molecular formula C22H23ClF4N4O2 and a molecular weight of 486.90 g/mol. Its IUPAC name is 2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone
PubChem CID155688157
Molecular FormulaC22H23ClF4N4O2
Molecular Weight486.90 g/mol
Exact Mass486.14
IUPAC Name2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone
SMILESCC(Nc1nc(Cl)nc2c1CC(CC(=O)N1CCOCC1)C2)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23ClF4N4O2/c1-12(14-9-15(22(25,26)27)11-16(24)10-14)28-20-17-6-13(7-18(17)29-21(23)30-20)8-19(32)31-2-4-33-5-3-31/h9-13H,2-8H2,1H3,(H,28,29,30)
InChIKeyDCRKPCBBRNXCPH-UHFFFAOYSA-N
XLogP4.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.90
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-chloro-4-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687310
4-[3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoyl]-1-methylpiperidine-4-carbonitrile
CID 162762066
[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155686915
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 175179977
[2-chloro-4-[[(1R)-1-[3-(2-cyclopropyloxy-1,1-difluoroethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687597
2-chloro-5,6-diethyl-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine
CID 162763477
2-[3-[(1R)-1-[(2-chloro-6-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]phenyl]-2,2-difluoroethanol
CID 155687751
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)methanone
CID 155687971
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687163
3-[2-chloro-4-[[(1R)-1-[3-[difluoro(morpholin-3-yl)methyl]phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one
CID 155687542
3-[2-chloro-4-[[(1R)-1-[3-(1-fluoro-1-methoxybut-3-enyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(oxocan-4-yl)propan-1-one
CID 155687636
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone
CID 155687297

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone (CID 155688157) is 2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone is CC(Nc1nc(Cl)nc2c1CC(CC(=O)N1CCOCC1)C2)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone?
The InChIKey is DCRKPCBBRNXCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N4O2/c1-12(14-9-15(22(25,26)27)11-16(24)10-14)28-20-17-6-13(7-18(17)29-21(23)30-20)8-19(32)31-2-4-33-5-3-31/h9-13H,2-8H2,1H3,(H,28,29,30).
What are the key properties of 2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone?
2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone has a molecular weight of 486.90 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 155688157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).