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

C30H34ClN5O2S — CID 24951561

IUPAC3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3cnc(N(C)C)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H34ClN5O2S/c1-32-22-10-12-23(13-11-22)36(29(37)28-27(31)24-7-5-6-8-26(24)39-28)18-20-15-19(9-14-25(20)38-4)21-16-33-30(34-17-21)35(2)3/h5-9,14-17,22-23,32H,10-13,18H2,1-4H3
InChIKeyITCVFWJROUENME-UHFFFAOYSA-N
MW564.16 g/mol
LogP6.26
Rot. Bonds8

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

3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24951561) has the molecular formula C30H34ClN5O2S and a molecular weight of 564.16 g/mol. Its IUPAC name is 3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24951561
Molecular FormulaC30H34ClN5O2S
Molecular Weight564.16 g/mol
Exact Mass563.21
IUPAC Name3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3cnc(N(C)C)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H34ClN5O2S/c1-32-22-10-12-23(13-11-22)36(29(37)28-27(31)24-7-5-6-8-26(24)39-28)18-20-15-19(9-14-25(20)38-4)21-16-33-30(34-17-21)35(2)3/h5-9,14-17,22-23,32H,10-13,18H2,1-4H3
InChIKeyITCVFWJROUENME-UHFFFAOYSA-N
XLogP6.26
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.16
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-methoxy-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127024862
Hedgehog agonist 1
CID 16678532
3-chloro-N-[[3-(2-methoxy-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 164609131
3-[(3-Methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313521
3-[(2-Methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313585
3-[(2-Methoxynaphthalen-1-yl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313587
3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815575
3-chloro-4-fluoro-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24953347
3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954038
3-chloro-4-fluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954039
3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954040
3-chloro-N-[[5-[2-(dimethylamino)-4-pyridinyl]-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24954394

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24951561) is 3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3cnc(N(C)C)nc3)ccc2OC)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ITCVFWJROUENME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O2S/c1-32-22-10-12-23(13-11-22)36(29(37)28-27(31)24-7-5-6-8-26(24)39-28)18-20-15-19(9-14-25(20)38-4)21-16-33-30(34-17-21)35(2)3/h5-9,14-17,22-23,32H,10-13,18H2,1-4H3.
What are the key properties of 3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 564.16 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-[2-(dimethylamino)pyrimidin-5-yl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24951561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).