2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate

C34H46F2N6O5S — CID 163961932

IUPAC2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCSCC[C@@H](C(=O)NC1CCC(Oc2cc(-n3c(C(F)F)cc4ccccc43)nc(N3CCOCC3)n2)CC1)N(C)C(=O)OCC(C)C
InChIInChI=1S/C34H46F2N6O5S/c1-22(2)21-46-34(44)40(3)27(13-18-48-4)32(43)37-24-9-11-25(12-10-24)47-30-20-29(38-33(39-30)41-14-16-45-17-15-41)42-26-8-6-5-7-23(26)19-28(42)31(35)36/h5-8,19-20,22,24-25,27,31H,9-18,21H2,1-4H3,(H,37,43)/t24?,25?,27-/m0/s1
InChIKeySIGLEEMNERZEOO-ONJSCSTBSA-N
MW688.84 g/mol
LogP5.85
Rot. Bonds13

About 2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate

2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 163961932) has the molecular formula C34H46F2N6O5S and a molecular weight of 688.84 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate
PubChem CID163961932
Molecular FormulaC34H46F2N6O5S
Molecular Weight688.84 g/mol
Exact Mass688.32
IUPAC Name2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCSCC[C@@H](C(=O)NC1CCC(Oc2cc(-n3c(C(F)F)cc4ccccc43)nc(N3CCOCC3)n2)CC1)N(C)C(=O)OCC(C)C
InChIInChI=1S/C34H46F2N6O5S/c1-22(2)21-46-34(44)40(3)27(13-18-48-4)32(43)37-24-9-11-25(12-10-24)47-30-20-29(38-33(39-30)41-14-16-45-17-15-41)42-26-8-6-5-7-23(26)19-28(42)31(35)36/h5-8,19-20,22,24-25,27,31H,9-18,21H2,1-4H3,(H,37,43)/t24?,25?,27-/m0/s1
InChIKeySIGLEEMNERZEOO-ONJSCSTBSA-N
XLogP5.85
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 163961932) is 2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate is CSCC[C@@H](C(=O)NC1CCC(Oc2cc(-n3c(C(F)F)cc4ccccc43)nc(N3CCOCC3)n2)CC1)N(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is SIGLEEMNERZEOO-ONJSCSTBSA-N. The full InChI is InChI=1S/C34H46F2N6O5S/c1-22(2)21-46-34(44)40(3)27(13-18-48-4)32(43)37-24-9-11-25(12-10-24)47-30-20-29(38-33(39-30)41-14-16-45-17-15-41)42-26-8-6-5-7-23(26)19-28(42)31(35)36/h5-8,19-20,22,24-25,27,31H,9-18,21H2,1-4H3,(H,37,43)/t24?,25?,27-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate?
2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 688.84 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-[[4-[6-[2-(difluoromethyl)indol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 163961932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).