tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

C53H67F3N10O8S — CID 157265978

IUPACtert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
SMILESCOc1cc(-c2ccc(CN[C@H]3C[C@H](OC)[C@@H](N(C)C(=O)OC(C)(C)C)C3)cc2)nnc1OC.COc1cc(-c2ccc(CN[C@H]3C[C@H](OC)[C@@H](N(C)c4ncnc5sc(CC(F)(F)F)cc45)C3)cc2)nnc1OC
InChIInChI=1S/C28H31F3N6O3S.C25H36N4O5/c1-37(25-20-11-19(13-28(29,30)31)41-27(20)34-15-33-25)22-9-18(10-23(22)38-2)32-14-16-5-7-17(8-6-16)21-12-24(39-3)26(40-4)36-35-21;1-25(2,3)34-24(30)29(4)20-12-18(13-21(20)31-5)26-15-16-8-10-17(11-9-16)19-14-22(32-6)23(33-7)28-27-19/h5-8,11-12,15,18,22-23,32H,9-10,13-14H2,1-4H3;8-11,14,18,20-21,26H,12-13,15H2,1-7H3/t18-,22+,23+;18-,20+,21+/m11/s1
InChIKeyAXZQDIFAMKVMNE-PJDZEDQGSA-N
MW1061.24 g/mol
LogP8.71
Rot. Bonds18

About tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (PubChem CID 157265978) has the molecular formula C53H67F3N10O8S and a molecular weight of 1061.24 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
PubChem CID157265978
Molecular FormulaC53H67F3N10O8S
Molecular Weight1061.24 g/mol
Exact Mass1060.48
IUPAC Nametert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
SMILESCOc1cc(-c2ccc(CN[C@H]3C[C@H](OC)[C@@H](N(C)C(=O)OC(C)(C)C)C3)cc2)nnc1OC.COc1cc(-c2ccc(CN[C@H]3C[C@H](OC)[C@@H](N(C)c4ncnc5sc(CC(F)(F)F)cc45)C3)cc2)nnc1OC
InChIInChI=1S/C28H31F3N6O3S.C25H36N4O5/c1-37(25-20-11-19(13-28(29,30)31)41-27(20)34-15-33-25)22-9-18(10-23(22)38-2)32-14-16-5-7-17(8-6-16)21-12-24(39-3)26(40-4)36-35-21;1-25(2,3)34-24(30)29(4)20-12-18(13-21(20)31-5)26-15-16-8-10-17(11-9-16)19-14-22(32-6)23(33-7)28-27-19/h5-8,11-12,15,18,22-23,32H,9-10,13-14H2,1-4H3;8-11,14,18,20-21,26H,12-13,15H2,1-7H3/t18-,22+,23+;18-,20+,21+/m11/s1
InChIKeyAXZQDIFAMKVMNE-PJDZEDQGSA-N
XLogP8.71
TPSA189.56 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.24
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine with MolForge

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Related Compounds

3-N-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-1-N-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methyl]-4-methoxy-3-N-methylcyclopentane-1,3-diamine
CID 162463354
(1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride
CID 157022379
(1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride
CID 157022332
(1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 157022261
(1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol
CID 157022308
(1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 170942909
2-(difluoromethyl)-6-[4-[[[3-[[6-(fluoromethyl)-2-methoxythieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]amino]methyl]phenyl]-5-methoxypyridazin-3-one
CID 166785597
N-methyl-4-[[[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]amino]methyl]benzamide
CID 135136048
cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;hydrochloride
CID 157022358
[(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 146636188
tert-butyl N-[5-bromo-3-[3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 139437902
tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate
CID 59683614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The IUPAC name of tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (CID 157265978) is tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The canonical SMILES for tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine is COc1cc(-c2ccc(CN[C@H]3C[C@H](OC)[C@@H](N(C)C(=O)OC(C)(C)C)C3)cc2)nnc1OC.COc1cc(-c2ccc(CN[C@H]3C[C@H](OC)[C@@H](N(C)c4ncnc5sc(CC(F)(F)F)cc45)C3)cc2)nnc1OC.
What is the InChIKey of tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The InChIKey is AXZQDIFAMKVMNE-PJDZEDQGSA-N. The full InChI is InChI=1S/C28H31F3N6O3S.C25H36N4O5/c1-37(25-20-11-19(13-28(29,30)31)41-27(20)34-15-33-25)22-9-18(10-23(22)38-2)32-14-16-5-7-17(8-6-16)21-12-24(39-3)26(40-4)36-35-21;1-25(2,3)34-24(30)29(4)20-12-18(13-21(20)31-5)26-15-16-8-10-17(11-9-16)19-14-22(32-6)23(33-7)28-27-19/h5-8,11-12,15,18,22-23,32H,9-10,13-14H2,1-4H3;8-11,14,18,20-21,26H,12-13,15H2,1-7H3/t18-,22+,23+;18-,20+,21+/m11/s1.
What are the key properties of tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine has a molecular weight of 1061.24 g/mol, XLogP of 8.71, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-methoxycyclopentyl]-N-methylcarbamate;(1R,3S,4S)-1-N-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methyl]-4-methoxy-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 157265978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).