4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine

C29H37ClN6O2 — CID 143483458

About 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine

4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine (PubChem CID 143483458) has the molecular formula C29H37ClN6O2 and a molecular weight of 537.11 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine.

Molecular Properties

• Compound Name: 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine
• PubChem CID: 143483458
• Molecular Formula: C29H37ClN6O2
• Molecular Weight: 537.11 g/mol
• Exact Mass: 536.27
• IUPAC Name: 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine
• SMILES: CN1CCN(C)CC1.COc1cc(Nc2ccnc3[nH]c(C4=CCN(C=O)CC4)cc23)cc(C2CC2)c1Cl
• InChI: InChI=1S/C23H23ClN4O2.C6H14N2/c1-30-21-11-16(10-17(22(21)24)14-2-3-14)26-19-4-7-25-23-18(19)12-20(27-23)15-5-8-28(13-29)9-6-15;1-7-3-5-8(2)6-4-7/h4-5,7,10-14H,2-3,6,8-9H2,1H3,(H2,25,26,27);3-6H2,1-2H3
• InChIKey: LCZKYOBBKYDXSH-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 76.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.11
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine?

The IUPAC name of 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine (CID 143483458) is 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine.

What is the SMILES notation for 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine?

The canonical SMILES for 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine is CN1CCN(C)CC1.COc1cc(Nc2ccnc3[nH]c(C4=CCN(C=O)CC4)cc23)cc(C2CC2)c1Cl.

What is the InChIKey of 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine?

The InChIKey is LCZKYOBBKYDXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2.C6H14N2/c1-30-21-11-16(10-17(22(21)24)14-2-3-14)26-19-4-7-25-23-18(19)12-20(27-23)15-5-8-28(13-29)9-6-15;1-7-3-5-8(2)6-4-7/h4-5,7,10-14H,2-3,6,8-9H2,1H3,(H2,25,26,27);3-6H2,1-2H3.

What are the key properties of 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine?

4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine has a molecular weight of 537.11 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-chloro-3-cyclopropyl-5-methoxyanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde;1,4-dimethylpiperazine is sourced from PubChem (CID 143483458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).