N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide

C33H37F3N6O4S — CID 153367564

IUPACN-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)nc2)c(OC)c1
InChIInChI=1S/C33H37F3N6O4S/c1-41(2)29-17-23(22-6-5-7-25(16-22)33(34,35)36)9-12-28(29)40-31-13-11-27(19-38-31)47(43,44)42(32-14-15-37-21-39-32)20-24-8-10-26(45-3)18-30(24)46-4/h5-8,10-11,13-16,18-19,21,23,28-29H,9,12,17,20H2,1-4H3,(H,38,40)/t23-,28-,29-/m0/s1
InChIKeyDETPBTRBGJAAJB-OIFPXGRLSA-N
MW670.76 g/mol
LogP5.98
Rot. Bonds11

About N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide (PubChem CID 153367564) has the molecular formula C33H37F3N6O4S and a molecular weight of 670.76 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide
PubChem CID153367564
Molecular FormulaC33H37F3N6O4S
Molecular Weight670.76 g/mol
Exact Mass670.25
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)nc2)c(OC)c1
InChIInChI=1S/C33H37F3N6O4S/c1-41(2)29-17-23(22-6-5-7-25(16-22)33(34,35)36)9-12-28(29)40-31-13-11-27(19-38-31)47(43,44)42(32-14-15-37-21-39-32)20-24-8-10-26(45-3)18-30(24)46-4/h5-8,10-11,13-16,18-19,21,23,28-29H,9,12,17,20H2,1-4H3,(H,38,40)/t23-,28-,29-/m0/s1
InChIKeyDETPBTRBGJAAJB-OIFPXGRLSA-N
XLogP5.98
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide (CID 153367564) is N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)nc2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The InChIKey is DETPBTRBGJAAJB-OIFPXGRLSA-N. The full InChI is InChI=1S/C33H37F3N6O4S/c1-41(2)29-17-23(22-6-5-7-25(16-22)33(34,35)36)9-12-28(29)40-31-13-11-27(19-38-31)47(43,44)42(32-14-15-37-21-39-32)20-24-8-10-26(45-3)18-30(24)46-4/h5-8,10-11,13-16,18-19,21,23,28-29H,9,12,17,20H2,1-4H3,(H,38,40)/t23-,28-,29-/m0/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide?
N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide has a molecular weight of 670.76 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-6-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 153367564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).