N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C51H37ClFN15O6 — CID 166864302

About N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 166864302) has the molecular formula C51H37ClFN15O6 and a molecular weight of 1010.41 g/mol. Its IUPAC name is N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 166864302
• Molecular Formula: C51H37ClFN15O6
• Molecular Weight: 1010.41 g/mol
• Exact Mass: 1009.27
• IUPAC Name: N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)c(Oc3ccc(N(C(=O)C=C)c4cccc(-n5c(=O)c(Oc6ccc(Cl)cc6F)cc6cnc(Nc7cnn(C)c7)nc65)c4)nc3)cc3cnc(Nc4cnn(C)c4)nc32)c1
• InChI: InChI=1S/C51H37ClFN15O6/c1-5-44(69)59-32-9-7-10-35(20-32)67-46-29(22-55-50(62-46)60-33-24-57-64(3)27-33)17-41(48(67)71)73-38-14-16-43(54-26-38)66(45(70)6-2)36-11-8-12-37(21-36)68-47-30(23-56-51(63-47)61-34-25-58-65(4)28-34)18-42(49(68)72)74-40-15-13-31(52)19-39(40)53/h5-28H,1-2H2,3-4H3,(H,59,69)(H,55,60,62)(H,56,61,63)
• InChIKey: HDAQYRLKQXTNAI-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 236.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.41
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 166864302) is N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)c(Oc3ccc(N(C(=O)C=C)c4cccc(-n5c(=O)c(Oc6ccc(Cl)cc6F)cc6cnc(Nc7cnn(C)c7)nc65)c4)nc3)cc3cnc(Nc4cnn(C)c4)nc32)c1.

What is the InChIKey of N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The InChIKey is HDAQYRLKQXTNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37ClFN15O6/c1-5-44(69)59-32-9-7-10-35(20-32)67-46-29(22-55-50(62-46)60-33-24-57-64(3)27-33)17-41(48(67)71)73-38-14-16-43(54-26-38)66(45(70)6-2)36-11-8-12-37(21-36)68-47-30(23-56-51(63-47)61-34-25-58-65(4)28-34)18-42(49(68)72)74-40-15-13-31(52)19-39(40)53/h5-28H,1-2H2,3-4H3,(H,59,69)(H,55,60,62)(H,56,61,63).

What are the key properties of N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 1010.41 g/mol, XLogP of 8.58, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[[6-[3-[6-(4-chloro-2-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-prop-2-enoylanilino]-3-pyridinyl]oxy]-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166864302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).