ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid

C36H34N10O4S2 — CID 158521338

IUPACethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid
SMILESCCOC(=O)CCCc1nc2c(Nc3ccc4c(c3)C=NC4)ncnc2s1.O=C(O)CCCc1nc2c(Nc3ccc4c(c3)C=NC4)ncnc2s1
InChIInChI=1S/C19H19N5O2S.C17H15N5O2S/c1-2-26-16(25)5-3-4-15-24-17-18(21-11-22-19(17)27-15)23-14-7-6-12-9-20-10-13(12)8-14;23-14(24)3-1-2-13-22-15-16(19-9-20-17(15)25-13)21-12-5-4-10-7-18-8-11(10)6-12/h6-8,10-11H,2-5,9H2,1H3,(H,21,22,23);4-6,8-9H,1-3,7H2,(H,23,24)(H,19,20,21)
InChIKeyHMGCPNMZQIXUCW-UHFFFAOYSA-N
MW734.87 g/mol
LogP6.82
Rot. Bonds13

About ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid

ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid (PubChem CID 158521338) has the molecular formula C36H34N10O4S2 and a molecular weight of 734.87 g/mol. Its IUPAC name is ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Nameethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid
PubChem CID158521338
Molecular FormulaC36H34N10O4S2
Molecular Weight734.87 g/mol
Exact Mass734.22
IUPAC Nameethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid
SMILESCCOC(=O)CCCc1nc2c(Nc3ccc4c(c3)C=NC4)ncnc2s1.O=C(O)CCCc1nc2c(Nc3ccc4c(c3)C=NC4)ncnc2s1
InChIInChI=1S/C19H19N5O2S.C17H15N5O2S/c1-2-26-16(25)5-3-4-15-24-17-18(21-11-22-19(17)27-15)23-14-7-6-12-9-20-10-13(12)8-14;23-14(24)3-1-2-13-22-15-16(19-9-20-17(15)25-13)21-12-5-4-10-7-18-8-11(10)6-12/h6-8,10-11H,2-5,9H2,1H3,(H,21,22,23);4-6,8-9H,1-3,7H2,(H,23,24)(H,19,20,21)
InChIKeyHMGCPNMZQIXUCW-UHFFFAOYSA-N
XLogP6.82
TPSA189.72 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.87
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid with MolForge

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Related Compounds

ethyl 4-[7-(1H-indazol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate
CID 90390921
ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate
CID 144695783
ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 157118670
2-benzyl-N-(4-ethyl-3-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 123757583
N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 159916919
7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one
CID 158077943
[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903018
N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 162037753
N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 159643908
(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903017
[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
CID 159886886
N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-7-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 161195041

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid?
The IUPAC name of ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid (CID 158521338) is ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid?
The canonical SMILES for ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid is CCOC(=O)CCCc1nc2c(Nc3ccc4c(c3)C=NC4)ncnc2s1.O=C(O)CCCc1nc2c(Nc3ccc4c(c3)C=NC4)ncnc2s1.
What is the InChIKey of ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid?
The InChIKey is HMGCPNMZQIXUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S.C17H15N5O2S/c1-2-26-16(25)5-3-4-15-24-17-18(21-11-22-19(17)27-15)23-14-7-6-12-9-20-10-13(12)8-14;23-14(24)3-1-2-13-22-15-16(19-9-20-17(15)25-13)21-12-5-4-10-7-18-8-11(10)6-12/h6-8,10-11H,2-5,9H2,1H3,(H,21,22,23);4-6,8-9H,1-3,7H2,(H,23,24)(H,19,20,21).
What are the key properties of ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid?
ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid has a molecular weight of 734.87 g/mol, XLogP of 6.82, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoate;4-[7-(1H-isoindol-5-ylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 158521338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).