[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate

C19H17F6N7O2S — CID 122444276

IUPAC[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate
SMILESC[C@H]1CN(OC(=O)Nc2ccc(C(F)(F)F)cc2C(F)(F)F)CCN1c1nc(N)nc2scnc12
InChIInChI=1S/C19H17F6N7O2S/c1-9-7-31(4-5-32(9)14-13-15(35-8-27-13)30-16(26)29-14)34-17(33)28-12-3-2-10(18(20,21)22)6-11(12)19(23,24)25/h2-3,6,8-9H,4-5,7H2,1H3,(H,28,33)(H2,26,29,30)/t9-/m0/s1
InChIKeyDJEJUSZSACKPMF-VIFPVBQESA-N
MW521.45 g/mol
LogP4.38
Rot. Bonds3

About [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate

[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate (PubChem CID 122444276) has the molecular formula C19H17F6N7O2S and a molecular weight of 521.45 g/mol. Its IUPAC name is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate
PubChem CID122444276
Molecular FormulaC19H17F6N7O2S
Molecular Weight521.45 g/mol
Exact Mass521.11
IUPAC Name[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate
SMILESC[C@H]1CN(OC(=O)Nc2ccc(C(F)(F)F)cc2C(F)(F)F)CCN1c1nc(N)nc2scnc12
InChIInChI=1S/C19H17F6N7O2S/c1-9-7-31(4-5-32(9)14-13-15(35-8-27-13)30-16(26)29-14)34-17(33)28-12-3-2-10(18(20,21)22)6-11(12)19(23,24)25/h2-3,6,8-9H,4-5,7H2,1H3,(H,28,33)(H2,26,29,30)/t9-/m0/s1
InChIKeyDJEJUSZSACKPMF-VIFPVBQESA-N
XLogP4.38
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(3R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444202
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate
CID 122444063
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
CID 122443971
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 122444077
[3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate
CID 122444322
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 122443883
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[6-(difluoromethoxy)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 122443880
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide
CID 122444040
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-ethylphenyl)-3-methylpiperazine-1-carboxamide
CID 122443897
[4-[[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]phenyl] benzoate
CID 122443947
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methoxypyrimidin-5-yl)-3-methylpiperazine-1-carboxamide
CID 122443980
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-pyridin-2-ylpiperazine-1-carboxamide
CID 122444042

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate (CID 122444276) is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate is C[C@H]1CN(OC(=O)Nc2ccc(C(F)(F)F)cc2C(F)(F)F)CCN1c1nc(N)nc2scnc12.
What is the InChIKey of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate?
The InChIKey is DJEJUSZSACKPMF-VIFPVBQESA-N. The full InChI is InChI=1S/C19H17F6N7O2S/c1-9-7-31(4-5-32(9)14-13-15(35-8-27-13)30-16(26)29-14)34-17(33)28-12-3-2-10(18(20,21)22)6-11(12)19(23,24)25/h2-3,6,8-9H,4-5,7H2,1H3,(H,28,33)(H2,26,29,30)/t9-/m0/s1.
What are the key properties of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate?
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate has a molecular weight of 521.45 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 122444276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).