ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C25H32N6O5S2 — CID 59314617

IUPACethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)cc(N3CCCC(CO)C3)n2)nc1C
InChIInChI=1S/C25H32N6O5S2/c1-4-36-23(33)22-16(2)27-25(37-22)30-24-28-20(12-21(29-24)31-11-5-6-18(14-31)15-32)26-13-17-7-9-19(10-8-17)38(3,34)35/h7-10,12,18,32H,4-6,11,13-15H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyHKMTUJWKBXYEKO-UHFFFAOYSA-N
MW560.70 g/mol
LogP3.39
Rot. Bonds10

About ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 59314617) has the molecular formula C25H32N6O5S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID59314617
Molecular FormulaC25H32N6O5S2
Molecular Weight560.70 g/mol
Exact Mass560.19
IUPAC Nameethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)cc(N3CCCC(CO)C3)n2)nc1C
InChIInChI=1S/C25H32N6O5S2/c1-4-36-23(33)22-16(2)27-25(37-22)30-24-28-20(12-21(29-24)31-11-5-6-18(14-31)15-32)26-13-17-7-9-19(10-8-17)38(3,34)35/h7-10,12,18,32H,4-6,11,13-15H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyHKMTUJWKBXYEKO-UHFFFAOYSA-N
XLogP3.39
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 59314617) is ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)cc(N3CCCC(CO)C3)n2)nc1C.
What is the InChIKey of ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HKMTUJWKBXYEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O5S2/c1-4-36-23(33)22-16(2)27-25(37-22)30-24-28-20(12-21(29-24)31-11-5-6-18(14-31)15-32)26-13-17-7-9-19(10-8-17)38(3,34)35/h7-10,12,18,32H,4-6,11,13-15H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 560.70 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59314617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).