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

C20H30N6O4S — CID 174615255

IUPAC2-[2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate
SMILESCOCOCCN1CCN(c2cc(Nc3ncc(C(C)(C)OC=O)s3)nc(C)n2)CC1
InChIInChI=1S/C20H30N6O4S/c1-15-22-17(24-19-21-12-16(31-19)20(2,3)30-13-27)11-18(23-15)26-7-5-25(6-8-26)9-10-29-14-28-4/h11-13H,5-10,14H2,1-4H3,(H,21,22,23,24)
InChIKeyAEVRQQLCVDXASP-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.14
Rot. Bonds11

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

2-[2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate (PubChem CID 174615255) has the molecular formula C20H30N6O4S and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-[2-[[6-[4-[2-(methoxymethoxy)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-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate
PubChem CID174615255
Molecular FormulaC20H30N6O4S
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC Name2-[2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate
SMILESCOCOCCN1CCN(c2cc(Nc3ncc(C(C)(C)OC=O)s3)nc(C)n2)CC1
InChIInChI=1S/C20H30N6O4S/c1-15-22-17(24-19-21-12-16(31-19)20(2,3)30-13-27)11-18(23-15)26-7-5-25(6-8-26)9-10-29-14-28-4/h11-13H,5-10,14H2,1-4H3,(H,21,22,23,24)
InChIKeyAEVRQQLCVDXASP-UHFFFAOYSA-N
XLogP2.14
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[4-[2-(methoxymethoxy)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-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate (CID 174615255) is 2-[2-[[6-[4-[2-(methoxymethoxy)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-(methoxymethoxy)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-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate is COCOCCN1CCN(c2cc(Nc3ncc(C(C)(C)OC=O)s3)nc(C)n2)CC1.
What is the InChIKey of 2-[2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate?
The InChIKey is AEVRQQLCVDXASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4S/c1-15-22-17(24-19-21-12-16(31-19)20(2,3)30-13-27)11-18(23-15)26-7-5-25(6-8-26)9-10-29-14-28-4/h11-13H,5-10,14H2,1-4H3,(H,21,22,23,24).
What are the key properties of 2-[2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate?
2-[2-[[6-[4-[2-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate has a molecular weight of 450.57 g/mol, XLogP of 2.14, 11 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-(methoxymethoxy)ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate is sourced from PubChem (CID 174615255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).