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

C24H30N8O5S2 — CID 87088375

IUPACethyl 2-[[4-(3-carbamoylpiperazin-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(N3CCNC(C(N)=O)C3)n2)nc1C
InChIInChI=1S/C24H30N8O5S2/c1-4-37-22(34)20-14(2)28-24(38-20)31-23-29-18(27-12-15-5-7-16(8-6-15)39(3,35)36)11-19(30-23)32-10-9-26-17(13-32)21(25)33/h5-8,11,17,26H,4,9-10,12-13H2,1-3H3,(H2,25,33)(H2,27,28,29,30,31)
InChIKeyOOAJKKKILXAWQZ-UHFFFAOYSA-N
MW574.69 g/mol
LogP1.44
Rot. Bonds10

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

ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87088375) has the molecular formula C24H30N8O5S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID87088375
Molecular FormulaC24H30N8O5S2
Molecular Weight574.69 g/mol
Exact Mass574.18
IUPAC Nameethyl 2-[[4-(3-carbamoylpiperazin-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(N3CCNC(C(N)=O)C3)n2)nc1C
InChIInChI=1S/C24H30N8O5S2/c1-4-37-22(34)20-14(2)28-24(38-20)31-23-29-18(27-12-15-5-7-16(8-6-15)39(3,35)36)11-19(30-23)32-10-9-26-17(13-32)21(25)33/h5-8,11,17,26H,4,9-10,12-13H2,1-3H3,(H2,25,33)(H2,27,28,29,30,31)
InChIKeyOOAJKKKILXAWQZ-UHFFFAOYSA-N
XLogP1.44
TPSA181.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-carbamoylpiperazin-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-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87088375) is ethyl 2-[[4-(3-carbamoylpiperazin-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-carbamoylpiperazin-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-carbamoylpiperazin-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(N3CCNC(C(N)=O)C3)n2)nc1C.
What is the InChIKey of ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OOAJKKKILXAWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O5S2/c1-4-37-22(34)20-14(2)28-24(38-20)31-23-29-18(27-12-15-5-7-16(8-6-15)39(3,35)36)11-19(30-23)32-10-9-26-17(13-32)21(25)33/h5-8,11,17,26H,4,9-10,12-13H2,1-3H3,(H2,25,33)(H2,27,28,29,30,31).
What are the key properties of ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 574.69 g/mol, XLogP of 1.44, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87088375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).