4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide

C27H32F3N7O4S — CID 67220543

IUPAC4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc(C(F)(F)F)c(N(NS(C)(=O)=O)C2Cc3ccccc3C2)n1
InChIInChI=1S/C27H32F3N7O4S/c1-36(2)12-11-31-25(38)19-9-10-22(23(15-19)41-3)33-26-32-16-21(27(28,29)30)24(34-26)37(35-42(4,39)40)20-13-17-7-5-6-8-18(17)14-20/h5-10,15-16,20,35H,11-14H2,1-4H3,(H,31,38)(H,32,33,34)
InChIKeyFWQMLZVFNGHDRX-UHFFFAOYSA-N
MW607.66 g/mol
LogP2.98
Rot. Bonds11

About 4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide

4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide (PubChem CID 67220543) has the molecular formula C27H32F3N7O4S and a molecular weight of 607.66 g/mol. Its IUPAC name is 4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
PubChem CID67220543
Molecular FormulaC27H32F3N7O4S
Molecular Weight607.66 g/mol
Exact Mass607.22
IUPAC Name4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc(C(F)(F)F)c(N(NS(C)(=O)=O)C2Cc3ccccc3C2)n1
InChIInChI=1S/C27H32F3N7O4S/c1-36(2)12-11-31-25(38)19-9-10-22(23(15-19)41-3)33-26-32-16-21(27(28,29)30)24(34-26)37(35-42(4,39)40)20-13-17-7-5-6-8-18(17)14-20/h5-10,15-16,20,35H,11-14H2,1-4H3,(H,31,38)(H,32,33,34)
InChIKeyFWQMLZVFNGHDRX-UHFFFAOYSA-N
XLogP2.98
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide?
The IUPAC name of 4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide (CID 67220543) is 4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide?
The canonical SMILES for 4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide is COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc(C(F)(F)F)c(N(NS(C)(=O)=O)C2Cc3ccccc3C2)n1.
What is the InChIKey of 4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide?
The InChIKey is FWQMLZVFNGHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O4S/c1-36(2)12-11-31-25(38)19-9-10-22(23(15-19)41-3)33-26-32-16-21(27(28,29)30)24(34-26)37(35-42(4,39)40)20-13-17-7-5-6-8-18(17)14-20/h5-10,15-16,20,35H,11-14H2,1-4H3,(H,31,38)(H,32,33,34).
What are the key properties of 4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide?
4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide has a molecular weight of 607.66 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide is sourced from PubChem (CID 67220543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).