N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine

C62H71F5N12O5 — CID 176552174

About N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine

N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine (PubChem CID 176552174) has the molecular formula C62H71F5N12O5 and a molecular weight of 1159.32 g/mol. Its IUPAC name is N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine.

Molecular Properties

• Compound Name: N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine
• PubChem CID: 176552174
• Molecular Formula: C62H71F5N12O5
• Molecular Weight: 1159.32 g/mol
• Exact Mass: 1158.56
• IUPAC Name: N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine
• SMILES: CNC(C)C(F)(F)F.[H]/N=C(\C=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCC(N3CCN(CC4(COc5nc(N6CC7CCC(C6)N7)c6cnc(-c7cc(O)cc8ccc(F)c(C#C)c78)c(F)c6n5)CC4)CC3)CC2)cc1
• InChI: InChI=1S/C58H63F2N11O5.C4H8F3N/c1-4-42-47(59)12-7-36-23-41(73)24-45(51(36)42)53-52(60)54-46(27-63-53)56(70-29-37-8-9-38(30-70)64-37)66-57(65-54)76-33-58(15-16-58)32-68-19-21-69(22-20-68)39-13-17-67(18-14-39)28-35-5-10-40(11-6-35)71(50(61)31-72)55(62)44-25-43(34(2)3)48(74)26-49(44)75;1-3(8-2)4(5,6)7/h1,5-7,10-12,23-27,31,34,37-39,61-62,64,73-75H,8-9,13-22,28-30,32-33H2,2-3H3;3,8H,1-2H3/b61-50+,62-55+
• InChIKey: JTYNLKYNEHWQPS-QDEQNYASSA-N
• XLogP: 8.89
• TPSA: 213.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1159.32
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine?

The IUPAC name of N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine (CID 176552174) is N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine.

What is the SMILES notation for N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine?

The canonical SMILES for N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine is CNC(C)C(F)(F)F.[H]/N=C(\C=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCC(N3CCN(CC4(COc5nc(N6CC7CCC(C6)N7)c6cnc(-c7cc(O)cc8ccc(F)c(C#C)c78)c(F)c6n5)CC4)CC3)CC2)cc1.

What is the InChIKey of N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine?

The InChIKey is JTYNLKYNEHWQPS-QDEQNYASSA-N. The full InChI is InChI=1S/C58H63F2N11O5.C4H8F3N/c1-4-42-47(59)12-7-36-23-41(73)24-45(51(36)42)53-52(60)54-46(27-63-53)56(70-29-37-8-9-38(30-70)64-37)66-57(65-54)76-33-58(15-16-58)32-68-19-21-69(22-20-68)39-13-17-67(18-14-39)28-35-5-10-40(11-6-35)71(50(61)31-72)55(62)44-25-43(34(2)3)48(74)26-49(44)75;1-3(8-2)4(5,6)7/h1,5-7,10-12,23-27,31,34,37-39,61-62,64,73-75H,8-9,13-22,28-30,32-33H2,2-3H3;3,8H,1-2H3/b61-50+,62-55+;.

What are the key properties of N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine?

N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine has a molecular weight of 1159.32 g/mol, XLogP of 8.89, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]piperidin-1-yl]methyl]phenyl]-2,4-dihydroxy-N-(2-oxoethanimidoyl)-5-propan-2-ylbenzenecarboximidamide;1,1,1-trifluoro-N-methylpropan-2-amine is sourced from PubChem (CID 176552174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).