3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C29H32ClN5O2S — CID 24951916

IUPAC3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNc1ncc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cn1
InChIInChI=1S/C29H32ClN5O2S/c1-31-21-9-11-22(12-10-21)35(28(36)27-26(30)23-6-4-5-7-25(23)38-27)17-19-14-18(8-13-24(19)37-3)20-15-33-29(32-2)34-16-20/h4-8,13-16,21-22,31H,9-12,17H2,1-3H3,(H,32,33,34)
InChIKeyNAROVTHLCHQKFC-UHFFFAOYSA-N
MW550.13 g/mol
LogP6.24
Rot. Bonds8

About 3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24951916) has the molecular formula C29H32ClN5O2S and a molecular weight of 550.13 g/mol. Its IUPAC name is 3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24951916
Molecular FormulaC29H32ClN5O2S
Molecular Weight550.13 g/mol
Exact Mass549.20
IUPAC Name3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNc1ncc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cn1
InChIInChI=1S/C29H32ClN5O2S/c1-31-21-9-11-22(12-10-21)35(28(36)27-26(30)23-6-4-5-7-25(23)38-27)17-19-14-18(8-13-24(19)37-3)20-15-33-29(32-2)34-16-20/h4-8,13-16,21-22,31H,9-12,17H2,1-3H3,(H,32,33,34)
InChIKeyNAROVTHLCHQKFC-UHFFFAOYSA-N
XLogP6.24
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.13
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24951916) is 3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNc1ncc(-c2ccc(OC)c(CN(C(=O)c3sc4ccccc4c3Cl)C3CCC(NC)CC3)c2)cn1.
What is the InChIKey of 3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NAROVTHLCHQKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O2S/c1-31-21-9-11-22(12-10-21)35(28(36)27-26(30)23-6-4-5-7-25(23)38-27)17-19-14-18(8-13-24(19)37-3)20-15-33-29(32-2)34-16-20/h4-8,13-16,21-22,31H,9-12,17H2,1-3H3,(H,32,33,34).
What are the key properties of 3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 550.13 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-methoxy-5-[2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24951916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).