4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide

C32H42ClFN6O7 — CID 58770363

About 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide (PubChem CID 58770363) has the molecular formula C32H42ClFN6O7 and a molecular weight of 677.17 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide
• PubChem CID: 58770363
• Molecular Formula: C32H42ClFN6O7
• Molecular Weight: 677.17 g/mol
• Exact Mass: 676.28
• IUPAC Name: 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide
• SMILES: COC[C@H]1OC(CCNCCCNC(=O)c2cnccc2Nc2nc(-c3cc(Cl)ccc3F)ncc2OC)[C@H](OC)[C@@H](OC)[C@@H]1OC
• InChI: InChI=1S/C32H42ClFN6O7/c1-42-18-26-28(45-4)29(46-5)27(44-3)24(47-26)10-14-35-11-6-12-37-32(41)21-16-36-13-9-23(21)39-31-25(43-2)17-38-30(40-31)20-15-19(33)7-8-22(20)34/h7-9,13,15-17,24,26-29,35H,6,10-12,14,18H2,1-5H3,(H,37,41)(H,36,38,39,40)/t24?,26-,27+,28-,29-/m1/s1
• InChIKey: JHCLUARBENLWSI-SXNWAHIISA-N
• XLogP: 3.64
• TPSA: 147.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.17
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide?

The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide (CID 58770363) is 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide is COC[C@H]1OC(CCNCCCNC(=O)c2cnccc2Nc2nc(-c3cc(Cl)ccc3F)ncc2OC)[C@H](OC)[C@@H](OC)[C@@H]1OC.

What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide?

The InChIKey is JHCLUARBENLWSI-SXNWAHIISA-N. The full InChI is InChI=1S/C32H42ClFN6O7/c1-42-18-26-28(45-4)29(46-5)27(44-3)24(47-26)10-14-35-11-6-12-37-32(41)21-16-36-13-9-23(21)39-31-25(43-2)17-38-30(40-31)20-15-19(33)7-8-22(20)34/h7-9,13,15-17,24,26-29,35H,6,10-12,14,18H2,1-5H3,(H,37,41)(H,36,38,39,40)/t24?,26-,27+,28-,29-/m1/s1.

What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide?

4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide has a molecular weight of 677.17 g/mol, XLogP of 3.64, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]-N-[3-[2-[(3S,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]ethylamino]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 58770363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).