(7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol

C31H39N7O — CID 170573098

About (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol

(7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol (PubChem CID 170573098) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol.

Molecular Properties

• Compound Name: (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol
• PubChem CID: 170573098
• Molecular Formula: C31H39N7O
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.32
• IUPAC Name: (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol
• SMILES: CC[C@@]1(O)CCc2ccc(-n3c(C)cc4cnc(Nc5ccc(N6CCC(N(C)C)CC6)c(C)c5)nc43)nc21
• InChI: InChI=1S/C31H39N7O/c1-6-31(39)14-11-22-7-10-27(34-28(22)31)38-21(3)18-23-19-32-30(35-29(23)38)33-24-8-9-26(20(2)17-24)37-15-12-25(13-16-37)36(4)5/h7-10,17-19,25,39H,6,11-16H2,1-5H3,(H,32,33,35)/t31-/m1/s1
• InChIKey: RQQPRGQRTUNKSD-WJOKGBTCSA-N
• XLogP: 5.25
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol?

The IUPAC name of (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol (CID 170573098) is (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol.

What is the SMILES notation for (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol?

The canonical SMILES for (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol is CC[C@@]1(O)CCc2ccc(-n3c(C)cc4cnc(Nc5ccc(N6CCC(N(C)C)CC6)c(C)c5)nc43)nc21.

What is the InChIKey of (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol?

The InChIKey is RQQPRGQRTUNKSD-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H39N7O/c1-6-31(39)14-11-22-7-10-27(34-28(22)31)38-21(3)18-23-19-32-30(35-29(23)38)33-24-8-9-26(20(2)17-24)37-15-12-25(13-16-37)36(4)5/h7-10,17-19,25,39H,6,11-16H2,1-5H3,(H,32,33,35)/t31-/m1/s1.

What are the key properties of (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol?

(7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol has a molecular weight of 525.70 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]-7-ethyl-5,6-dihydrocyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 170573098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).