(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C31H34F3N9O6S — CID 153347589

IUPAC(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2cnc(N(C(=O)OCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C31H34F3N9O6S/c1-30(2,45)17-49-29(44)43(25-16-36-24(15-37-25)19-11-39-28(48-3)40-12-19)21-7-5-20(6-8-21)41-27-38-14-23(31(32,33)34)26(42-27)18-9-22(13-35-10-18)50(4,46)47/h9-16,20-21,45H,5-8,17H2,1-4H3,(H,38,41,42)
InChIKeyOUUMBHVDTAGSTD-UHFFFAOYSA-N
MW717.73 g/mol
LogP4.35
Rot. Bonds10

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

(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 153347589) has the molecular formula C31H34F3N9O6S and a molecular weight of 717.73 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID153347589
Molecular FormulaC31H34F3N9O6S
Molecular Weight717.73 g/mol
Exact Mass717.23
IUPAC Name(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2cnc(N(C(=O)OCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C31H34F3N9O6S/c1-30(2,45)17-49-29(44)43(25-16-36-24(15-37-25)19-11-39-28(48-3)40-12-19)21-7-5-20(6-8-21)41-27-38-14-23(31(32,33)34)26(42-27)18-9-22(13-35-10-18)50(4,46)47/h9-16,20-21,45H,5-8,17H2,1-4H3,(H,38,41,42)
InChIKeyOUUMBHVDTAGSTD-UHFFFAOYSA-N
XLogP4.35
TPSA195.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.73
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 153347589) is (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is COc1ncc(-c2cnc(N(C(=O)OCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cn1.
What is the InChIKey of (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is OUUMBHVDTAGSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O6S/c1-30(2,45)17-49-29(44)43(25-16-36-24(15-37-25)19-11-39-28(48-3)40-12-19)21-7-5-20(6-8-21)41-27-38-14-23(31(32,33)34)26(42-27)18-9-22(13-35-10-18)50(4,46)47/h9-16,20-21,45H,5-8,17H2,1-4H3,(H,38,41,42).
What are the key properties of (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 717.73 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 153347589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).