N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

C28H30F3N7O4S — CID 77446692

IUPACN-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCCNC(=O)C1CC(Nc2nc(NC(C)c3ccc(OC(F)(F)F)cc3)nc(C)c2-c2nc3cnccc3s2)C(O)C1O
InChIInChI=1S/C28H30F3N7O4S/c1-4-33-25(41)17-11-18(23(40)22(17)39)36-24-21(26-37-19-12-32-10-9-20(19)43-26)14(3)35-27(38-24)34-13(2)15-5-7-16(8-6-15)42-28(29,30)31/h5-10,12-13,17-18,22-23,39-40H,4,11H2,1-3H3,(H,33,41)(H2,34,35,36,38)
InChIKeyFKOKXVNJGGNYBN-UHFFFAOYSA-N
MW617.65 g/mol
LogP4.19
Rot. Bonds9

About N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 77446692) has the molecular formula C28H30F3N7O4S and a molecular weight of 617.65 g/mol. Its IUPAC name is N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
PubChem CID77446692
Molecular FormulaC28H30F3N7O4S
Molecular Weight617.65 g/mol
Exact Mass617.20
IUPAC NameN-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCCNC(=O)C1CC(Nc2nc(NC(C)c3ccc(OC(F)(F)F)cc3)nc(C)c2-c2nc3cnccc3s2)C(O)C1O
InChIInChI=1S/C28H30F3N7O4S/c1-4-33-25(41)17-11-18(23(40)22(17)39)36-24-21(26-37-19-12-32-10-9-20(19)43-26)14(3)35-27(38-24)34-13(2)15-5-7-16(8-6-15)42-28(29,30)31/h5-10,12-13,17-18,22-23,39-40H,4,11H2,1-3H3,(H,33,41)(H2,34,35,36,38)
InChIKeyFKOKXVNJGGNYBN-UHFFFAOYSA-N
XLogP4.19
TPSA154.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide with MolForge

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Related Compounds

4-[[2-(cyclopropylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
CID 123935085
(1S,2R,5R)-1-methyl-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570508
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 90366315
(1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570638
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
CID 70690989
4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
CID 77447004
(1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride
CID 160770449
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 90366235
2-[(1R,2R,3S,4R)-4-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]acetonitrile
CID 90366137
(1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 90365986
1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol
CID 70919509
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
CID 70693120

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 77446692) is N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is CCNC(=O)C1CC(Nc2nc(NC(C)c3ccc(OC(F)(F)F)cc3)nc(C)c2-c2nc3cnccc3s2)C(O)C1O.
What is the InChIKey of N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is FKOKXVNJGGNYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O4S/c1-4-33-25(41)17-11-18(23(40)22(17)39)36-24-21(26-37-19-12-32-10-9-20(19)43-26)14(3)35-27(38-24)34-13(2)15-5-7-16(8-6-15)42-28(29,30)31/h5-10,12-13,17-18,22-23,39-40H,4,11H2,1-3H3,(H,33,41)(H2,34,35,36,38).
What are the key properties of N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 617.65 g/mol, XLogP of 4.19, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,3-dihydroxy-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 77446692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).