3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

C30H30ClN7O2 — CID 166484471

About 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 166484471) has the molecular formula C30H30ClN7O2 and a molecular weight of 556.07 g/mol. Its IUPAC name is 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 166484471
• Molecular Formula: C30H30ClN7O2
• Molecular Weight: 556.07 g/mol
• Exact Mass: 555.21
• IUPAC Name: 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
• SMILES: Cc1c(Cl)cccc1Nc1ccccc1C(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21
• InChI: InChI=1S/C30H30ClN7O2/c1-19-12-15-37(27(39)11-14-32)17-26(19)36(3)28-22-13-16-38(29(22)34-18-33-28)30(40)21-7-4-5-9-25(21)35-24-10-6-8-23(31)20(24)2/h4-10,13,16,18-19,26,35H,11-12,15,17H2,1-3H3/t19-,26+/m1/s1
• InChIKey: JSLXILRTVBHNSR-BCHFMIIMSA-N
• XLogP: 5.41
• TPSA: 107.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.07
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 166484471) is 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is Cc1c(Cl)cccc1Nc1ccccc1C(=O)n1ccc2c(N(C)[C@H]3CN(C(=O)CC#N)CC[C@H]3C)ncnc21.

What is the InChIKey of 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is JSLXILRTVBHNSR-BCHFMIIMSA-N. The full InChI is InChI=1S/C30H30ClN7O2/c1-19-12-15-37(27(39)11-14-32)17-26(19)36(3)28-22-13-16-38(29(22)34-18-33-28)30(40)21-7-4-5-9-25(21)35-24-10-6-8-23(31)20(24)2/h4-10,13,16,18-19,26,35H,11-12,15,17H2,1-3H3/t19-,26+/m1/s1.

What are the key properties of 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 556.07 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-3-[[7-[2-(3-chloro-2-methylanilino)benzoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 166484471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).