[7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C31H38F3N7O3 — CID 154648762

About [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 154648762) has the molecular formula C31H38F3N7O3 and a molecular weight of 613.69 g/mol. Its IUPAC name is [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 154648762
• Molecular Formula: C31H38F3N7O3
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.30
• IUPAC Name: [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: O=C(c1ccc(Nc2nc(NCC3CCCC3)c3c(C(F)(F)F)c[nH]c3n2)c2c1CCO2)N1CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C31H38F3N7O3/c32-31(33,34)23-18-36-28-25(23)27(35-17-19-3-1-2-4-19)38-30(39-28)37-24-6-5-22(21-9-14-44-26(21)24)29(42)41-10-7-20(8-11-41)40-12-15-43-16-13-40/h5-6,18-20H,1-4,7-17H2,(H3,35,36,37,38,39)
• InChIKey: VVCRQWURKPKSMV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 154648762) is [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is O=C(c1ccc(Nc2nc(NCC3CCCC3)c3c(C(F)(F)F)c[nH]c3n2)c2c1CCO2)N1CCC(N2CCOCC2)CC1.

What is the InChIKey of [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is VVCRQWURKPKSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O3/c32-31(33,34)23-18-36-28-25(23)27(35-17-19-3-1-2-4-19)38-30(39-28)37-24-6-5-22(21-9-14-44-26(21)24)29(42)41-10-7-20(8-11-41)40-12-15-43-16-13-40/h5-6,18-20H,1-4,7-17H2,(H3,35,36,37,38,39).

What are the key properties of [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 613.69 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 154648762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).