[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate

C33H31F3N8O3 — CID 90096328

IUPAC[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5COC(=O)NC(C)C)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H31F3N8O3/c1-19(2)40-32(46)47-17-29-26(6-5-10-37-29)27-9-11-38-31(42-27)43-28-12-22(8-7-20(28)3)30(45)41-24-13-23(33(34,35)36)14-25(15-24)44-16-21(4)39-18-44/h5-16,18-19H,17H2,1-4H3,(H,40,46)(H,41,45)(H,38,42,43)
InChIKeyXEQRGADSBLAELU-UHFFFAOYSA-N
MW644.66 g/mol
LogP6.99
Rot. Bonds9

About [3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate

[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate (PubChem CID 90096328) has the molecular formula C33H31F3N8O3 and a molecular weight of 644.66 g/mol. Its IUPAC name is [3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate
PubChem CID90096328
Molecular FormulaC33H31F3N8O3
Molecular Weight644.66 g/mol
Exact Mass644.25
IUPAC Name[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5COC(=O)NC(C)C)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C33H31F3N8O3/c1-19(2)40-32(46)47-17-29-26(6-5-10-37-29)27-9-11-38-31(42-27)43-28-12-22(8-7-20(28)3)30(45)41-24-13-23(33(34,35)36)14-25(15-24)44-16-21(4)39-18-44/h5-16,18-19H,17H2,1-4H3,(H,40,46)(H,41,45)(H,38,42,43)
InChIKeyXEQRGADSBLAELU-UHFFFAOYSA-N
XLogP6.99
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate (CID 90096328) is [3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5COC(=O)NC(C)C)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of [3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate?
The InChIKey is XEQRGADSBLAELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O3/c1-19(2)40-32(46)47-17-29-26(6-5-10-37-29)27-9-11-38-31(42-27)43-28-12-22(8-7-20(28)3)30(45)41-24-13-23(33(34,35)36)14-25(15-24)44-16-21(4)39-18-44/h5-16,18-19H,17H2,1-4H3,(H,40,46)(H,41,45)(H,38,42,43).
What are the key properties of [3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate?
[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate has a molecular weight of 644.66 g/mol, XLogP of 6.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 90096328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).