About N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24951917) has the molecular formula C28H30ClN5O2S
and a molecular weight of 536.10 g/mol. Its IUPAC name is N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 24951917 |
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| Molecular Formula | C28H30ClN5O2S |
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| Molecular Weight | 536.10 g/mol |
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| Exact Mass | 535.18 |
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| IUPAC Name | N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
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| SMILES | CNC1CCC(N(Cc2cc(-c3cnc(N)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1 |
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| InChI | InChI=1S/C28H30ClN5O2S/c1-31-20-8-10-21(11-9-20)34(27(35)26-25(29)22-5-3-4-6-24(22)37-26)16-18-13-17(7-12-23(18)36-2)19-14-32-28(30)33-15-19/h3-7,12-15,20-21,31H,8-11,16H2,1-2H3,(H2,30,32,33) |
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| InChIKey | VQUONUKLOVBAKP-UHFFFAOYSA-N |
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| XLogP | 5.78 |
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| TPSA | 93.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.10 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24951917) is N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3cnc(N)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VQUONUKLOVBAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2S/c1-31-20-8-10-21(11-9-20)34(27(35)26-25(29)22-5-3-4-6-24(22)37-26)16-18-13-17(7-12-23(18)36-2)19-14-32-28(30)33-15-19/h3-7,12-15,20-21,31H,8-11,16H2,1-2H3,(H2,30,32,33).
What are the key properties of N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 536.10 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-aminopyrimidin-5-yl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24951917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).