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

C18H26N6O3S — CID 174599778

IUPAC2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate
SMILESCc1nc(Nc2ncc(C(C)(C)OC=O)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C18H26N6O3S/c1-13-20-15(22-17-19-11-14(28-17)18(2,3)27-12-26)10-16(21-13)24-6-4-23(5-7-24)8-9-25/h10-12,25H,4-9H2,1-3H3,(H,19,20,21,22)
InChIKeyBSKDOYCLQDQXAW-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.51
Rot. Bonds8

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

2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate (PubChem CID 174599778) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[2-[[6-[4-(2-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate
PubChem CID174599778
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate
SMILESCc1nc(Nc2ncc(C(C)(C)OC=O)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C18H26N6O3S/c1-13-20-15(22-17-19-11-14(28-17)18(2,3)27-12-26)10-16(21-13)24-6-4-23(5-7-24)8-9-25/h10-12,25H,4-9H2,1-3H3,(H,19,20,21,22)
InChIKeyBSKDOYCLQDQXAW-UHFFFAOYSA-N
XLogP1.51
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[4-(2-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate (CID 174599778) is 2-[2-[[6-[4-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate is Cc1nc(Nc2ncc(C(C)(C)OC=O)s2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate?
The InChIKey is BSKDOYCLQDQXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-13-20-15(22-17-19-11-14(28-17)18(2,3)27-12-26)10-16(21-13)24-6-4-23(5-7-24)8-9-25/h10-12,25H,4-9H2,1-3H3,(H,19,20,21,22).
What are the key properties of 2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate?
2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate has a molecular weight of 406.51 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]propan-2-yl formate is sourced from PubChem (CID 174599778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).