1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione

C54H57FN12O6 — CID 170735849

About 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione

1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170735849) has the molecular formula C54H57FN12O6 and a molecular weight of 989.13 g/mol. Its IUPAC name is 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 170735849
• Molecular Formula: C54H57FN12O6
• Molecular Weight: 989.13 g/mol
• Exact Mass: 988.45
• IUPAC Name: 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCN(Cc3ccn4c(N5CCC(=O)NC5=O)cnc4c3)C[C@@H]2C)cc1
• InChI: InChI=1S/C54H57FN12O6/c1-30-26-63(27-33-9-13-65-44(19-33)57-25-46(65)66-14-10-45(68)59-54(66)70)15-16-64(30)52(69)35-5-3-32(4-6-35)29-72-50-48(47-31(2)42(55)22-43-41(47)24-58-62-43)39(34-7-8-34)21-40-49(50)60-53(73-38-11-17-71-18-12-38)61-51(40)67-28-36-20-37(67)23-56-36/h3-6,9,13,19,21-22,24-25,30,34,36-38,56H,7-8,10-12,14-18,20,23,26-29H2,1-2H3,(H,58,62)(H,59,68,70)/t30-,36-,37-/m0/s1
• InChIKey: QSVCWIIYHMHHCU-UOPCVZPCSA-N
• XLogP: 6.63
• TPSA: 187.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.13
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione (CID 170735849) is 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCN(Cc3ccn4c(N5CCC(=O)NC5=O)cnc4c3)C[C@@H]2C)cc1.

What is the InChIKey of 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is QSVCWIIYHMHHCU-UOPCVZPCSA-N. The full InChI is InChI=1S/C54H57FN12O6/c1-30-26-63(27-33-9-13-65-44(19-33)57-25-46(65)66-14-10-45(68)59-54(66)70)15-16-64(30)52(69)35-5-3-32(4-6-35)29-72-50-48(47-31(2)42(55)22-43-41(47)24-58-62-43)39(34-7-8-34)21-40-49(50)60-53(73-38-11-17-71-18-12-38)61-51(40)67-28-36-20-37(67)23-56-36/h3-6,9,13,19,21-22,24-25,30,34,36-38,56H,7-8,10-12,14-18,20,23,26-29H2,1-2H3,(H,58,62)(H,59,68,70)/t30-,36-,37-/m0/s1.

What are the key properties of 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?

1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 989.13 g/mol, XLogP of 6.63, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170735849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).