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

C25H32N8O5S — CID 91209541

IUPACethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)cc(N3CCNC(C(N)=O)C3)n2)nc1C
InChIInChI=1S/C25H32N8O5S/c1-5-38-23(35)21-14(2)29-25(39-21)32-24-30-19(28-12-15-6-7-17(36-3)18(10-15)37-4)11-20(31-24)33-9-8-27-16(13-33)22(26)34/h6-7,10-11,16,27H,5,8-9,12-13H2,1-4H3,(H2,26,34)(H2,28,29,30,31,32)
InChIKeyCVEOPWHIQZJKSZ-UHFFFAOYSA-N
MW556.65 g/mol
LogP2.05
Rot. Bonds11

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

ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 91209541) has the molecular formula C25H32N8O5S and a molecular weight of 556.65 g/mol. Its IUPAC name is ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID91209541
Molecular FormulaC25H32N8O5S
Molecular Weight556.65 g/mol
Exact Mass556.22
IUPAC Nameethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)cc(N3CCNC(C(N)=O)C3)n2)nc1C
InChIInChI=1S/C25H32N8O5S/c1-5-38-23(35)21-14(2)29-25(39-21)32-24-30-19(28-12-15-6-7-17(36-3)18(10-15)37-4)11-20(31-24)33-9-8-27-16(13-33)22(26)34/h6-7,10-11,16,27H,5,8-9,12-13H2,1-4H3,(H2,26,34)(H2,28,29,30,31,32)
InChIKeyCVEOPWHIQZJKSZ-UHFFFAOYSA-N
XLogP2.05
TPSA165.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 52.05
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-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 91209541) is ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)cc(N3CCNC(C(N)=O)C3)n2)nc1C.
What is the InChIKey of ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CVEOPWHIQZJKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O5S/c1-5-38-23(35)21-14(2)29-25(39-21)32-24-30-19(28-12-15-6-7-17(36-3)18(10-15)37-4)11-20(31-24)33-9-8-27-16(13-33)22(26)34/h6-7,10-11,16,27H,5,8-9,12-13H2,1-4H3,(H2,26,34)(H2,28,29,30,31,32).
What are the key properties of ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(3-carbamoylpiperazin-1-yl)-6-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 556.65 g/mol, XLogP of 2.05, 11 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-[(3,4-dimethoxyphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91209541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).