tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde

C67H92F2N12O8 — CID 170572983

About tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde

tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde (PubChem CID 170572983) has the molecular formula C67H92F2N12O8 and a molecular weight of 1231.54 g/mol. Its IUPAC name is tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde
• PubChem CID: 170572983
• Molecular Formula: C67H92F2N12O8
• Molecular Weight: 1231.54 g/mol
• Exact Mass: 1230.71
• IUPAC Name: tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde
• SMILES: C#Cc1c(F)ccc2cccc(/C=C(\F)c3nc(OC)nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c3/C=N/C)c12.C=O.CNCCC(CCOCC1CCC2CCCN21)N1CCN(Cc2ccc(N(C=O)C(CCC=O)C(=O)NC)c(N(C)C)c2)CC1
• InChI: InChI=1S/C34H57N7O4.C32H33F2N5O3.CH2O/c1-35-15-13-28(14-22-45-25-30-11-10-29-7-5-16-40(29)30)39-19-17-38(18-20-39)24-27-9-12-31(33(23-27)37(3)4)41(26-43)32(8-6-21-42)34(44)36-2;1-7-23-25(33)14-11-19-9-8-10-20(27(19)23)15-26(34)28-24(16-35-5)29(37-30(36-28)41-6)38-17-21-12-13-22(18-38)39(21)31(40)42-32(2,3)4;1-2/h9,12,21,23,26,28-30,32,35H,5-8,10-11,13-20,22,24-25H2,1-4H3,(H,36,44);1,8-11,14-16,21-22H,12-13,17-18H2,2-6H3;1H2/b;26-15-,35-16+
• InChIKey: CSPCZOQKPPXQQY-OPHOGKAUSA-N
• XLogP: 7.62
• TPSA: 197.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.54
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde?

The IUPAC name of tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde (CID 170572983) is tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde.

What is the SMILES notation for tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde?

The canonical SMILES for tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde is C#Cc1c(F)ccc2cccc(/C=C(\F)c3nc(OC)nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c3/C=N/C)c12.C=O.CNCCC(CCOCC1CCC2CCCN21)N1CCN(Cc2ccc(N(C=O)C(CCC=O)C(=O)NC)c(N(C)C)c2)CC1.

What is the InChIKey of tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde?

The InChIKey is CSPCZOQKPPXQQY-OPHOGKAUSA-N. The full InChI is InChI=1S/C34H57N7O4.C32H33F2N5O3.CH2O/c1-35-15-13-28(14-22-45-25-30-11-10-29-7-5-16-40(29)30)39-19-17-38(18-20-39)24-27-9-12-31(33(23-27)37(3)4)41(26-43)32(8-6-21-42)34(44)36-2;1-7-23-25(33)14-11-19-9-8-10-20(27(19)23)15-26(34)28-24(16-35-5)29(37-30(36-28)41-6)38-17-21-12-13-22(18-38)39(21)31(40)42-32(2,3)4;1-2/h9,12,21,23,26,28-30,32,35H,5-8,10-11,13-20,22,24-25H2,1-4H3,(H,36,44);1,8-11,14-16,21-22H,12-13,17-18H2,2-6H3;1H2/b;26-15-,35-16+;.

What are the key properties of tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde?

tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde has a molecular weight of 1231.54 g/mol, XLogP of 7.62, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[(Z)-2-(8-ethynyl-7-fluoronaphthalen-1-yl)-1-fluoroethenyl]-2-methoxy-5-(methyliminomethyl)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-[2-(dimethylamino)-N-formyl-4-[[4-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-5-(methylamino)pentan-3-yl]piperazin-1-yl]methyl]anilino]-N-methyl-5-oxopentanamide;formaldehyde is sourced from PubChem (CID 170572983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).