propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate

C25H34N5O6PS — CID 134153310

IUPACpropan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCC(C)OC(=O)c1sc(N(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2ncccn2)nc1-c1ccccn1
InChIInChI=1S/C25H34N5O6PS/c1-17(2)34-21(31)20-19(18-12-9-10-13-26-18)29-23(38-20)30(22-27-14-11-15-28-22)16-33-37(32,35-24(3,4)5)36-25(6,7)8/h9-15,17H,16H2,1-8H3
InChIKeyDRDYGJSTXHTEJK-UHFFFAOYSA-N
MW563.62 g/mol
LogP6.41
Rot. Bonds10

About propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate

propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 134153310) has the molecular formula C25H34N5O6PS and a molecular weight of 563.62 g/mol. Its IUPAC name is propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID134153310
Molecular FormulaC25H34N5O6PS
Molecular Weight563.62 g/mol
Exact Mass563.20
IUPAC Namepropan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCC(C)OC(=O)c1sc(N(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2ncccn2)nc1-c1ccccn1
InChIInChI=1S/C25H34N5O6PS/c1-17(2)34-21(31)20-19(18-12-9-10-13-26-18)29-23(38-20)30(22-27-14-11-15-28-22)16-33-37(32,35-24(3,4)5)36-25(6,7)8/h9-15,17H,16H2,1-8H3
InChIKeyDRDYGJSTXHTEJK-UHFFFAOYSA-N
XLogP6.41
TPSA125.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate (CID 134153310) is propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate is CC(C)OC(=O)c1sc(N(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2ncccn2)nc1-c1ccccn1.
What is the InChIKey of propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is DRDYGJSTXHTEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N5O6PS/c1-17(2)34-21(31)20-19(18-12-9-10-13-26-18)29-23(38-20)30(22-27-14-11-15-28-22)16-33-37(32,35-24(3,4)5)36-25(6,7)8/h9-15,17H,16H2,1-8H3.
What are the key properties of propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate?
propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 563.62 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134153310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).