2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C32H36F3N9O5S — CID 153347636

IUPAC2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCCN(C)C)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H36F3N9O5S/c1-43(2)11-12-49-31(45)44(27-10-5-20(15-37-27)22-16-39-30(48-3)40-17-22)24-8-6-23(7-9-24)41-29-38-19-26(32(33,34)35)28(42-29)21-13-25(18-36-14-21)50(4,46)47/h5,10,13-19,23-24H,6-9,11-12H2,1-4H3,(H,38,41,42)
InChIKeyLSGBDKRLQHBLOT-UHFFFAOYSA-N
MW715.76 g/mol
LogP4.75
Rot. Bonds11

About 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 153347636) has the molecular formula C32H36F3N9O5S and a molecular weight of 715.76 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID153347636
Molecular FormulaC32H36F3N9O5S
Molecular Weight715.76 g/mol
Exact Mass715.25
IUPAC Name2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCCN(C)C)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)nc2)cn1
InChIInChI=1S/C32H36F3N9O5S/c1-43(2)11-12-49-31(45)44(27-10-5-20(15-37-27)22-16-39-30(48-3)40-17-22)24-8-6-23(7-9-24)41-29-38-19-26(32(33,34)35)28(42-29)21-13-25(18-36-14-21)50(4,46)47/h5,10,13-19,23-24H,6-9,11-12H2,1-4H3,(H,38,41,42)
InChIKeyLSGBDKRLQHBLOT-UHFFFAOYSA-N
XLogP4.75
TPSA165.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.76
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427643
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
CID 68842025
5-[6-[2-(Benzenesulfonyl)propan-2-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428457
5-[6-[1-(Benzenesulfonyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428564
US9315491, Mtr-0453
CID 53330207
US9315491, Mtr-0463
CID 67303636
N-(5-(6-morpholino-4-(phenylsulfonyl)pyridin-2-yl)pyrimidin-2-yl)acetamide
CID 156403571
(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 164611107
2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 164612109
3-(2,2-Difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 164612303
2-morpholin-4-ylethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 164617526
4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
CID 164617664

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 153347636) is 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is COc1ncc(-c2ccc(N(C(=O)OCCN(C)C)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)nc2)cn1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is LSGBDKRLQHBLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O5S/c1-43(2)11-12-49-31(45)44(27-10-5-20(15-37-27)22-16-39-30(48-3)40-17-22)24-8-6-23(7-9-24)41-29-38-19-26(32(33,34)35)28(42-29)21-13-25(18-36-14-21)50(4,46)47/h5,10,13-19,23-24H,6-9,11-12H2,1-4H3,(H,38,41,42).
What are the key properties of 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 715.76 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 153347636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).