(1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C28H34ClN7O — CID 118643720

About (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 118643720) has the molecular formula C28H34ClN7O and a molecular weight of 520.08 g/mol. Its IUPAC name is (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 118643720
• Molecular Formula: C28H34ClN7O
• Molecular Weight: 520.08 g/mol
• Exact Mass: 519.25
• IUPAC Name: (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CC(C)NC(=O)C1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1c(Cl)cnc2nc(-c3ccc(N4CCN(C)CC4)cc3)[nH]c12
• InChI: InChI=1S/C28H34ClN7O/c1-16(2)31-28(37)22-18-4-5-19(14-18)23(22)32-24-21(29)15-30-27-25(24)33-26(34-27)17-6-8-20(9-7-17)36-12-10-35(3)11-13-36/h4-9,15-16,18-19,22-23H,10-14H2,1-3H3,(H,31,37)(H2,30,32,33,34)/t18-,19+,22?,23-/m1/s1
• InChIKey: DMNLRUWNRWVCEQ-VSOPNFGUSA-N
• XLogP: 4.16
• TPSA: 89.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.08
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 118643720) is (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CC(C)NC(=O)C1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1c(Cl)cnc2nc(-c3ccc(N4CCN(C)CC4)cc3)[nH]c12.

What is the InChIKey of (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is DMNLRUWNRWVCEQ-VSOPNFGUSA-N. The full InChI is InChI=1S/C28H34ClN7O/c1-16(2)31-28(37)22-18-4-5-19(14-18)23(22)32-24-21(29)15-30-27-25(24)33-26(34-27)17-6-8-20(9-7-17)36-12-10-35(3)11-13-36/h4-9,15-16,18-19,22-23H,10-14H2,1-3H3,(H,31,37)(H2,30,32,33,34)/t18-,19+,22?,23-/m1/s1.

What are the key properties of (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 520.08 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R)-3-[[6-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]-N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 118643720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).