ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H29N7O4S — CID 10279243

IUPACethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(C(=O)OC)cc3)cc(N3CCNCC3)n2)nc1C
InChIInChI=1S/C24H29N7O4S/c1-4-35-22(33)20-15(2)27-24(36-20)30-23-28-18(13-19(29-23)31-11-9-25-10-12-31)26-14-16-5-7-17(8-6-16)21(32)34-3/h5-8,13,25H,4,9-12,14H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyJMGNHPDKILKYNL-UHFFFAOYSA-N
MW511.61 g/mol
LogP2.97
Rot. Bonds9

About ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10279243) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID10279243
Molecular FormulaC24H29N7O4S
Molecular Weight511.61 g/mol
Exact Mass511.20
IUPAC Nameethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(C(=O)OC)cc3)cc(N3CCNCC3)n2)nc1C
InChIInChI=1S/C24H29N7O4S/c1-4-35-22(33)20-15(2)27-24(36-20)30-23-28-18(13-19(29-23)31-11-9-25-10-12-31)26-14-16-5-7-17(8-6-16)21(32)34-3/h5-8,13,25H,4,9-12,14H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyJMGNHPDKILKYNL-UHFFFAOYSA-N
XLogP2.97
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10279243) is ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(C(=O)OC)cc3)cc(N3CCNCC3)n2)nc1C.
What is the InChIKey of ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JMGNHPDKILKYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S/c1-4-35-22(33)20-15(2)27-24(36-20)30-23-28-18(13-19(29-23)31-11-9-25-10-12-31)26-14-16-5-7-17(8-6-16)21(32)34-3/h5-8,13,25H,4,9-12,14H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 511.61 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(4-methoxycarbonylphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10279243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).