N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C27H26FN7O2 — CID 155309984

About N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309984) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309984
• Molecular Formula: C27H26FN7O2
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.21
• IUPAC Name: N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(C3=CCC(Oc4ncc(F)cn4)CC3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C27H26FN7O2/c1-15(2)26(36)34-19-8-4-17(5-9-19)23-21(22-24(29)32-14-33-25(22)35(23)3)16-6-10-20(11-7-16)37-27-30-12-18(28)13-31-27/h4-6,8-9,12-14,20H,1,7,10-11H2,2-3H3,(H,34,36)(H2,29,32,33)
• InChIKey: HXAQLTUYWAJPEC-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	4.68
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 N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309984) is N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(C3=CCC(Oc4ncc(F)cn4)CC3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is HXAQLTUYWAJPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-15(2)26(36)34-19-8-4-17(5-9-19)23-21(22-24(29)32-14-33-25(22)35(23)3)16-6-10-20(11-7-16)37-27-30-12-18(28)13-31-27/h4-6,8-9,12-14,20H,1,7,10-11H2,2-3H3,(H,34,36)(H2,29,32,33).

What are the key properties of N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 499.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[4-(5-fluoropyrimidin-2-yl)oxycyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).