[4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

C22H26F3N7O2 — CID 142416387

About [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 142416387) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 142416387
• Molecular Formula: C22H26F3N7O2
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.21
• IUPAC Name: [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CCNc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C22H26F3N7O2/c1-4-26-18-17-14(22(23,24)25)12-27-19(17)30-21(29-18)28-15-6-5-13(11-16(15)34-3)20(33)32-9-7-31(2)8-10-32/h5-6,11-12H,4,7-10H2,1-3H3,(H3,26,27,28,29,30)
• InChIKey: KUIUKAHNLVQYTG-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (CID 142416387) is [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is CCNc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12.

What is the InChIKey of [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is KUIUKAHNLVQYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O2/c1-4-26-18-17-14(22(23,24)25)12-27-19(17)30-21(29-18)28-15-6-5-13(11-16(15)34-3)20(33)32-9-7-31(2)8-10-32/h5-6,11-12H,4,7-10H2,1-3H3,(H3,26,27,28,29,30).

What are the key properties of [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?

[4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 477.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 142416387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).