[(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate

C18H21N7O4S — CID 122444031

IUPAC[(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)C[C@@H]2CO)cc1
InChIInChI=1S/C18H21N7O4S/c1-28-13-4-2-11(3-5-13)21-18(27)29-25-7-6-24(8-12(25)9-26)15-14-16(30-10-20-14)23-17(19)22-15/h2-5,10,12,26H,6-9H2,1H3,(H,21,27)(H2,19,22,23)/t12-/m1/s1
InChIKeyIQJSEQIVYGQUNW-GFCCVEGCSA-N
MW431.48 g/mol
LogP1.32
Rot. Bonds5

About [(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate

[(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 122444031) has the molecular formula C18H21N7O4S and a molecular weight of 431.48 g/mol. Its IUPAC name is [(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate
PubChem CID122444031
Molecular FormulaC18H21N7O4S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC Name[(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)C[C@@H]2CO)cc1
InChIInChI=1S/C18H21N7O4S/c1-28-13-4-2-11(3-5-13)21-18(27)29-25-7-6-24(8-12(25)9-26)15-14-16(30-10-20-14)23-17(19)22-15/h2-5,10,12,26H,6-9H2,1H3,(H,21,27)(H2,19,22,23)/t12-/m1/s1
InChIKeyIQJSEQIVYGQUNW-GFCCVEGCSA-N
XLogP1.32
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate
CID 122444305
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(6-methoxy-3-pyridinyl)carbamate
CID 122444068
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2,3-dihydro-1H-inden-5-yl)carbamate
CID 122444105
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 122444224
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444235
[(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
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122444097
[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
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]carbamate
CID 122444091
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 71572647
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-quinoxalin-6-ylpiperazine-1-carboxamide
CID 71572886

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate (CID 122444031) is [(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)C[C@@H]2CO)cc1.
What is the InChIKey of [(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate?
The InChIKey is IQJSEQIVYGQUNW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N7O4S/c1-28-13-4-2-11(3-5-13)21-18(27)29-25-7-6-24(8-12(25)9-26)15-14-16(30-10-20-14)23-17(19)22-15/h2-5,10,12,26H,6-9H2,1H3,(H,21,27)(H2,19,22,23)/t12-/m1/s1.
What are the key properties of [(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate?
[(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 431.48 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 122444031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).