[7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C26H32ClN7O2 — CID 164997986

About [7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 164997986) has the molecular formula C26H32ClN7O2 and a molecular weight of 510.04 g/mol. Its IUPAC name is [7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 164997986
• Molecular Formula: C26H32ClN7O2
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.23
• IUPAC Name: [7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• SMILES: CNc1nc(Nc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)c3c2OCC3)nc2[nH]cc(Cl)c12
• InChI: InChI=1S/C26H32ClN7O2/c1-28-23-21-19(27)15-29-24(21)32-26(31-23)30-20-6-5-18(17-9-14-36-22(17)20)25(35)34-12-7-16(8-13-34)33-10-3-2-4-11-33/h5-6,15-16H,2-4,7-14H2,1H3,(H3,28,29,30,31,32)
• InChIKey: TWDBFZWZBVAROQ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 164997986) is [7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

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

The canonical SMILES for [7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is CNc1nc(Nc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)c3c2OCC3)nc2[nH]cc(Cl)c12.

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

The InChIKey is TWDBFZWZBVAROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O2/c1-28-23-21-19(27)15-29-24(21)32-26(31-23)30-20-6-5-18(17-9-14-36-22(17)20)25(35)34-12-7-16(8-13-34)33-10-3-2-4-11-33/h5-6,15-16H,2-4,7-14H2,1H3,(H3,28,29,30,31,32).

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

[7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 510.04 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 164997986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).