N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide

C26H26FN9O3 — CID 152907262

About N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide

N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide (PubChem CID 152907262) has the molecular formula C26H26FN9O3 and a molecular weight of 531.55 g/mol. Its IUPAC name is N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide
• PubChem CID: 152907262
• Molecular Formula: C26H26FN9O3
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3cc(Oc4ccc(F)cn4)c(=O)n(C)c3n2)ncc1N1CCN(C)CC1
• InChI: InChI=1S/C26H26FN9O3/c1-4-22(37)31-18-12-21(28-15-19(18)36-9-7-34(2)8-10-36)32-26-30-13-16-11-20(25(38)35(3)24(16)33-26)39-23-6-5-17(27)14-29-23/h4-6,11-15H,1,7-10H2,2-3H3,(H2,28,30,31,32,33,37)
• InChIKey: UGMNDGICBPCOFT-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide (CID 152907262) is N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cc(Oc4ccc(F)cn4)c(=O)n(C)c3n2)ncc1N1CCN(C)CC1.

What is the InChIKey of N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide?

The InChIKey is UGMNDGICBPCOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN9O3/c1-4-22(37)31-18-12-21(28-15-19(18)36-9-7-34(2)8-10-36)32-26-30-13-16-11-20(25(38)35(3)24(16)33-26)39-23-6-5-17(27)14-29-23/h4-6,11-15H,1,7-10H2,2-3H3,(H2,28,30,31,32,33,37).

What are the key properties of N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide?

N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide has a molecular weight of 531.55 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[(5-fluoro-2-pyridinyl)oxy]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(4-methylpiperazin-1-yl)-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 152907262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).