2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate

C22H34N6O4S — CID 174599773

IUPAC2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate
SMILESCCOC(C)OCCN1CCN(c2cc(Nc3ncc(C(C)(C)OC=O)s3)nc(C)n2)CC1
InChIInChI=1S/C22H34N6O4S/c1-6-30-17(3)31-12-11-27-7-9-28(10-8-27)20-13-19(24-16(2)25-20)26-21-23-14-18(33-21)22(4,5)32-15-29/h13-15,17H,6-12H2,1-5H3,(H,23,24,25,26)
InChIKeyMSOJIQFEKQZRBI-UHFFFAOYSA-N
MW478.62 g/mol
LogP2.91
Rot. Bonds12

About 2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate

2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate (PubChem CID 174599773) has the molecular formula C22H34N6O4S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate.

Molecular Properties

Compound Name2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate
PubChem CID174599773
Molecular FormulaC22H34N6O4S
Molecular Weight478.62 g/mol
Exact Mass478.24
IUPAC Name2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate
SMILESCCOC(C)OCCN1CCN(c2cc(Nc3ncc(C(C)(C)OC=O)s3)nc(C)n2)CC1
InChIInChI=1S/C22H34N6O4S/c1-6-30-17(3)31-12-11-27-7-9-28(10-8-27)20-13-19(24-16(2)25-20)26-21-23-14-18(33-21)22(4,5)32-15-29/h13-15,17H,6-12H2,1-5H3,(H,23,24,25,26)
InChIKeyMSOJIQFEKQZRBI-UHFFFAOYSA-N
XLogP2.91
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate with MolForge

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Related Compounds

Methyl 2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 49821968
Ethyl 2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 49822056
Propan-2-yl 2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 49822214
Methyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89396077
Propan-2-yl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89396079
Ethyl 2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89396169
[2-[[6-[4-[2-(Methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate
CID 174599776
2-[2-[[6-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate
CID 174599778
[2-[[6-[4-[2-(1-Ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2-(1,3-thiazol-5-yl)ethyl] formate
CID 174599781
2-[2-[[6-[4-[2-(1-Ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]acetic acid
CID 174599787
2-[2-[(6-Iodo-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]propan-2-yl formate
CID 174615234
2-[2-[[6-[4-[2-(Methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate
CID 174615255

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate?
The IUPAC name of 2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate (CID 174599773) is 2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate.
What is the SMILES notation for 2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate?
The canonical SMILES for 2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate is CCOC(C)OCCN1CCN(c2cc(Nc3ncc(C(C)(C)OC=O)s3)nc(C)n2)CC1.
What is the InChIKey of 2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate?
The InChIKey is MSOJIQFEKQZRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O4S/c1-6-30-17(3)31-12-11-27-7-9-28(10-8-27)20-13-19(24-16(2)25-20)26-21-23-14-18(33-21)22(4,5)32-15-29/h13-15,17H,6-12H2,1-5H3,(H,23,24,25,26).
What are the key properties of 2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate?
2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate has a molecular weight of 478.62 g/mol, XLogP of 2.91, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[4-[2-(1-ethoxyethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate is sourced from PubChem (CID 174599773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).