2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide

C27H28N8O3S — CID 10230744

IUPAC2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCCn1cnc2nc(Nc3nc(C)c(C(=O)Nc4ccccc4)s3)nc(NCc3ccc(OC)c(OC)c3)c21
InChIInChI=1S/C27H28N8O3S/c1-5-35-15-29-24-21(35)23(28-14-17-11-12-19(37-3)20(13-17)38-4)32-26(33-24)34-27-30-16(2)22(39-27)25(36)31-18-9-7-6-8-10-18/h6-13,15H,5,14H2,1-4H3,(H,31,36)(H2,28,30,32,33,34)
InChIKeyHZQMCXXCAQJONQ-UHFFFAOYSA-N
MW544.64 g/mol
LogP5.24
Rot. Bonds10

About 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide

2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 10230744) has the molecular formula C27H28N8O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
PubChem CID10230744
Molecular FormulaC27H28N8O3S
Molecular Weight544.64 g/mol
Exact Mass544.20
IUPAC Name2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCCn1cnc2nc(Nc3nc(C)c(C(=O)Nc4ccccc4)s3)nc(NCc3ccc(OC)c(OC)c3)c21
InChIInChI=1S/C27H28N8O3S/c1-5-35-15-29-24-21(35)23(28-14-17-11-12-19(37-3)20(13-17)38-4)32-26(33-24)34-27-30-16(2)22(39-27)25(36)31-18-9-7-6-8-10-18/h6-13,15H,5,14H2,1-4H3,(H,31,36)(H2,28,30,32,33,34)
InChIKeyHZQMCXXCAQJONQ-UHFFFAOYSA-N
XLogP5.24
TPSA128.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide (CID 10230744) is 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide is CCn1cnc2nc(Nc3nc(C)c(C(=O)Nc4ccccc4)s3)nc(NCc3ccc(OC)c(OC)c3)c21.
What is the InChIKey of 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is HZQMCXXCAQJONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3S/c1-5-35-15-29-24-21(35)23(28-14-17-11-12-19(37-3)20(13-17)38-4)32-26(33-24)34-27-30-16(2)22(39-27)25(36)31-18-9-7-6-8-10-18/h6-13,15H,5,14H2,1-4H3,(H,31,36)(H2,28,30,32,33,34).
What are the key properties of 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 544.64 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 10230744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).