1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

C29H27ClN8O2 — CID 170931579

About 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170931579) has the molecular formula C29H27ClN8O2 and a molecular weight of 555.04 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 170931579
• Molecular Formula: C29H27ClN8O2
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.19
• IUPAC Name: 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(Oc5ccnc(-c6ccn(C)n6)c5)c(Cl)c4)c23)CC1
• InChI: InChI=1S/C29H27ClN8O2/c1-3-26(39)38-12-7-18(8-13-38)21-16-32-28-27(21)29(34-17-33-28)35-19-4-5-25(22(30)14-19)40-20-6-10-31-24(15-20)23-9-11-37(2)36-23/h3-6,9-11,14-18H,1,7-8,12-13H2,2H3,(H2,32,33,34,35)
• InChIKey: ILVYZXXIPANZES-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 170931579) is 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(Oc5ccnc(-c6ccn(C)n6)c5)c(Cl)c4)c23)CC1.

What is the InChIKey of 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is ILVYZXXIPANZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN8O2/c1-3-26(39)38-12-7-18(8-13-38)21-16-32-28-27(21)29(34-17-33-28)35-19-4-5-25(22(30)14-19)40-20-6-10-31-24(15-20)23-9-11-37(2)36-23/h3-6,9-11,14-18H,1,7-8,12-13H2,2H3,(H2,32,33,34,35).

What are the key properties of 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 555.04 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-chloro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170931579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).