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

C29H35ClFN7O4S — CID 67220516

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

5-[[5-chloro-4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-2-yl]amino]-2-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 67220516) has the molecular formula C29H35ClFN7O4S and a molecular weight of 632.16 g/mol. Its IUPAC name is 5-[[5-chloro-4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-2-yl]amino]-2-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 5-[[5-chloro-4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-2-yl]amino]-2-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 67220516
• Molecular Formula: C29H35ClFN7O4S
• Molecular Weight: 632.16 g/mol
• Exact Mass: 631.21
• IUPAC Name: 5-[[5-chloro-4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-2-yl]amino]-2-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(F)c(C(=O)NC2CCN(C)CC2)cc1Nc1ncc(Cl)c(N[C@@H]2Cc3ccccc3[C@H]2NCS(C)(=O)=O)n1
• InChI: InChI=1S/C29H35ClFN7O4S/c1-38-10-8-18(9-11-38)34-28(39)20-13-23(25(42-2)14-22(20)31)36-29-32-15-21(30)27(37-29)35-24-12-17-6-4-5-7-19(17)26(24)33-16-43(3,40)41/h4-7,13-15,18,24,26,33H,8-12,16H2,1-3H3,(H,34,39)(H2,32,35,36,37)/t24-,26-/m1/s1
• InChIKey: VWVMPTYEPALJII-AOYPEHQESA-N
• XLogP: 3.51
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.16
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[[5-chloro-4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-2-yl]amino]-2-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 67220516) is 5-[[5-chloro-4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-2-yl]amino]-2-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

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

The canonical SMILES for 5-[[5-chloro-4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-2-yl]amino]-2-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(F)c(C(=O)NC2CCN(C)CC2)cc1Nc1ncc(Cl)c(N[C@@H]2Cc3ccccc3[C@H]2NCS(C)(=O)=O)n1.

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

The InChIKey is VWVMPTYEPALJII-AOYPEHQESA-N. The full InChI is InChI=1S/C29H35ClFN7O4S/c1-38-10-8-18(9-11-38)34-28(39)20-13-23(25(42-2)14-22(20)31)36-29-32-15-21(30)27(37-29)35-24-12-17-6-4-5-7-19(17)26(24)33-16-43(3,40)41/h4-7,13-15,18,24,26,33H,8-12,16H2,1-3H3,(H,34,39)(H2,32,35,36,37)/t24-,26-/m1/s1.

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

5-[[5-chloro-4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-2-yl]amino]-2-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 632.16 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-2-yl]amino]-2-fluoro-4-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 67220516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).