3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C30H36F3N7O4S — CID 67220755

About 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 67220755) has the molecular formula C30H36F3N7O4S and a molecular weight of 647.72 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 67220755
• Molecular Formula: C30H36F3N7O4S
• Molecular Weight: 647.72 g/mol
• Exact Mass: 647.25
• IUPAC Name: 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N[C@@H]2Cc3ccccc3[C@H]2NCS(C)(=O)=O)n1
• InChI: InChI=1S/C30H36F3N7O4S/c1-40-12-10-20(11-13-40)36-28(41)19-8-9-23(25(15-19)44-2)38-29-34-16-22(30(31,32)33)27(39-29)37-24-14-18-6-4-5-7-21(18)26(24)35-17-45(3,42)43/h4-9,15-16,20,24,26,35H,10-14,17H2,1-3H3,(H,36,41)(H2,34,37,38,39)/t24-,26-/m1/s1
• InChIKey: VLMIBQUZQWCFCH-AOYPEHQESA-N
• XLogP: 3.74
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.72
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 67220755) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N[C@@H]2Cc3ccccc3[C@H]2NCS(C)(=O)=O)n1.

What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is VLMIBQUZQWCFCH-AOYPEHQESA-N. The full InChI is InChI=1S/C30H36F3N7O4S/c1-40-12-10-20(11-13-40)36-28(41)19-8-9-23(25(15-19)44-2)38-29-34-16-22(30(31,32)33)27(39-29)37-24-14-18-6-4-5-7-21(18)26(24)35-17-45(3,42)43/h4-9,15-16,20,24,26,35H,10-14,17H2,1-3H3,(H,36,41)(H2,34,37,38,39)/t24-,26-/m1/s1.

What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 647.72 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 67220755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).