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

C29H30FN7O2 — CID 170746440

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

1-[4-[4-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170746440) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-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-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 170746440
• Molecular Formula: C29H30FN7O2
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.24
• IUPAC Name: 1-[4-[4-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-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(NC6(C)CC6)c5)cc4F)c23)CC1
• InChI: InChI=1S/C29H30FN7O2/c1-3-25(38)37-12-7-18(8-13-37)21-16-32-27-26(21)28(34-17-33-27)35-23-5-4-19(14-22(23)30)39-20-6-11-31-24(15-20)36-29(2)9-10-29/h3-6,11,14-18H,1,7-10,12-13H2,2H3,(H,31,36)(H2,32,33,34,35)
• InChIKey: ZOQRPZPDVGNBRB-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.88
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 1-[4-[4-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-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-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 170746440) is 1-[4-[4-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-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-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-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-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-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(NC6(C)CC6)c5)cc4F)c23)CC1.

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

The InChIKey is ZOQRPZPDVGNBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-3-25(38)37-12-7-18(8-13-37)21-16-32-27-26(21)28(34-17-33-27)35-23-5-4-19(14-22(23)30)39-20-6-11-31-24(15-20)36-29(2)9-10-29/h3-6,11,14-18H,1,7-10,12-13H2,2H3,(H,31,36)(H2,32,33,34,35).

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

1-[4-[4-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-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 527.60 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-fluoro-4-[[2-[(1-methylcyclopropyl)amino]-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 170746440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).