3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide

C35H25F2N9O2S — CID 176938070

About 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide

3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide (PubChem CID 176938070) has the molecular formula C35H25F2N9O2S and a molecular weight of 673.71 g/mol. Its IUPAC name is 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide
• PubChem CID: 176938070
• Molecular Formula: C35H25F2N9O2S
• Molecular Weight: 673.71 g/mol
• Exact Mass: 673.18
• IUPAC Name: 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C(=C)/C5=C/N)nc(OCCC(=O)Nc5ccc(Sn6cnc(C)n6)cc5)nc4c3F)c12
• InChI: InChI=1S/C35H25F2N9O2S/c1-4-24-27(36)13-8-21-6-5-7-25(30(21)24)32-31(37)33-26(17-39-32)34(46-19(2)28(46)16-38)43-35(42-33)48-15-14-29(47)41-22-9-11-23(12-10-22)49-45-18-40-20(3)44-45/h1,5-13,16-18H,2,14-15,38H2,3H3,(H,41,47)/b28-16-
• InChIKey: WAMQKPUKGWJNJM-NTFVMDSBSA-N
• XLogP: 6.10
• TPSA: 136.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide?

The IUPAC name of 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide (CID 176938070) is 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide.

What is the SMILES notation for 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide?

The canonical SMILES for 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C(=C)/C5=C/N)nc(OCCC(=O)Nc5ccc(Sn6cnc(C)n6)cc5)nc4c3F)c12.

What is the InChIKey of 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide?

The InChIKey is WAMQKPUKGWJNJM-NTFVMDSBSA-N. The full InChI is InChI=1S/C35H25F2N9O2S/c1-4-24-27(36)13-8-21-6-5-7-25(30(21)24)32-31(37)33-26(17-39-32)34(46-19(2)28(46)16-38)43-35(42-33)48-15-14-29(47)41-22-9-11-23(12-10-22)49-45-18-40-20(3)44-45/h1,5-13,16-18H,2,14-15,38H2,3H3,(H,41,47)/b28-16-.

What are the key properties of 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide?

3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide has a molecular weight of 673.71 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide is sourced from PubChem (CID 176938070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).