(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C29H33F3N10O4 — CID 164626778

IUPAC(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2cnc(N(C(=O)OCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5ccn(C)n5)n4)CC3)cn2)cn1
InChIInChI=1S/C29H33F3N10O4/c1-28(2,44)16-46-27(43)42(23-15-33-22(14-34-23)17-11-36-26(45-4)37-12-17)19-7-5-18(6-8-19)38-25-35-13-20(29(30,31)32)24(39-25)21-9-10-41(3)40-21/h9-15,18-19,44H,5-8,16H2,1-4H3,(H,35,38,39)
InChIKeySOEYYMWTYQIHDI-UHFFFAOYSA-N
MW642.64 g/mol
LogP4.29
Rot. Bonds9

About (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 164626778) has the molecular formula C29H33F3N10O4 and a molecular weight of 642.64 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(1-methylpyrazol-3-yl)-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-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID164626778
Molecular FormulaC29H33F3N10O4
Molecular Weight642.64 g/mol
Exact Mass642.26
IUPAC Name(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2cnc(N(C(=O)OCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5ccn(C)n5)n4)CC3)cn2)cn1
InChIInChI=1S/C29H33F3N10O4/c1-28(2,44)16-46-27(43)42(23-15-33-22(14-34-23)17-11-36-26(45-4)37-12-17)19-7-5-18(6-8-19)38-25-35-13-20(29(30,31)32)24(39-25)21-9-10-41(3)40-21/h9-15,18-19,44H,5-8,16H2,1-4H3,(H,35,38,39)
InChIKeySOEYYMWTYQIHDI-UHFFFAOYSA-N
XLogP4.29
TPSA166.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.64
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(1-methylpyrazol-3-yl)-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-(1-methylpyrazol-3-yl)-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-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 164626778) is (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(1-methylpyrazol-3-yl)-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-(1-methylpyrazol-3-yl)-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-(1-methylpyrazol-3-yl)-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(-c5ccn(C)n5)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-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is SOEYYMWTYQIHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N10O4/c1-28(2,44)16-46-27(43)42(23-15-33-22(14-34-23)17-11-36-26(45-4)37-12-17)19-7-5-18(6-8-19)38-25-35-13-20(29(30,31)32)24(39-25)21-9-10-41(3)40-21/h9-15,18-19,44H,5-8,16H2,1-4H3,(H,35,38,39).
What are the key properties of (2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
(2-hydroxy-2-methylpropyl) N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 642.64 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 164626778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).