N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

C29H28ClN7O3 — CID 170746905

About N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 170746905) has the molecular formula C29H28ClN7O3 and a molecular weight of 558.04 g/mol. Its IUPAC name is N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 170746905
• Molecular Formula: C29H28ClN7O3
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.19
• IUPAC Name: N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
• SMILES: C=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(Oc5ccnc(NC(=O)C6CC6)c5)c(Cl)c4)c23)CC1
• InChI: InChI=1S/C29H28ClN7O3/c1-2-25(38)37-11-8-17(9-12-37)21-15-32-27-26(21)28(34-16-33-27)35-19-5-6-23(22(30)13-19)40-20-7-10-31-24(14-20)36-29(39)18-3-4-18/h2,5-7,10,13-18H,1,3-4,8-9,11-12H2,(H,31,36,39)(H2,32,33,34,35)
• InChIKey: VRTRYIBALFOANW-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 170746905) is N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is C=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(Oc5ccnc(NC(=O)C6CC6)c5)c(Cl)c4)c23)CC1.

What is the InChIKey of N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is VRTRYIBALFOANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O3/c1-2-25(38)37-11-8-17(9-12-37)21-15-32-27-26(21)28(34-16-33-27)35-19-5-6-23(22(30)13-19)40-20-7-10-31-24(14-20)36-29(39)18-3-4-18/h2,5-7,10,13-18H,1,3-4,8-9,11-12H2,(H,31,36,39)(H2,32,33,34,35).

What are the key properties of N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?

N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 558.04 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-chloro-4-[[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 170746905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).