tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate

C68H60N12O2 — CID 142952942

About tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 142952942) has the molecular formula C68H60N12O2 and a molecular weight of 1077.31 g/mol. Its IUPAC name is tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 142952942
• Molecular Formula: C68H60N12O2
• Molecular Weight: 1077.31 g/mol
• Exact Mass: 1076.50
• IUPAC Name: tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccncc3)nc3cc(-c4cccc5c4CC[C@H](Nc4nc(-c6ccnc(C7C[C@@H](Cc8nc(-c9ccncc9)nc9ccccc89)c8ccccc87)c6)nc6ccccc46)C5)ccc23)CC1
• InChI: InChI=1S/C68H60N12O2/c1-68(2,3)82-67(81)80-35-33-79(34-36-80)66-55-21-19-45(39-61(55)76-63(78-66)43-25-30-70-31-26-43)49-16-10-11-44-37-48(20-22-51(44)49)72-65-54-15-7-9-18-58(54)74-64(77-65)46-27-32-71-59(40-46)56-38-47(50-12-4-5-13-52(50)56)41-60-53-14-6-8-17-57(53)73-62(75-60)42-23-28-69-29-24-42/h4-19,21,23-32,39-40,47-48,56H,20,22,33-38,41H2,1-3H3,(H,72,74,77)/t47-,48-,56?/m0/s1
• InChIKey: LDMFUHXVRXPMCI-QJSVFQKASA-N
• XLogP: 13.26
• TPSA: 160.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.31
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate (CID 142952942) is tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccncc3)nc3cc(-c4cccc5c4CC[C@H](Nc4nc(-c6ccnc(C7C[C@@H](Cc8nc(-c9ccncc9)nc9ccccc89)c8ccccc87)c6)nc6ccccc46)C5)ccc23)CC1.

What is the InChIKey of tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is LDMFUHXVRXPMCI-QJSVFQKASA-N. The full InChI is InChI=1S/C68H60N12O2/c1-68(2,3)82-67(81)80-35-33-79(34-36-80)66-55-21-19-45(39-61(55)76-63(78-66)43-25-30-70-31-26-43)49-16-10-11-44-37-48(20-22-51(44)49)72-65-54-15-7-9-18-58(54)74-64(77-65)46-27-32-71-59(40-46)56-38-47(50-12-4-5-13-52(50)56)41-60-53-14-6-8-17-57(53)73-62(75-60)42-23-28-69-29-24-42/h4-19,21,23-32,39-40,47-48,56H,20,22,33-38,41H2,1-3H3,(H,72,74,77)/t47-,48-,56?/m0/s1.

What are the key properties of tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 1077.31 g/mol, XLogP of 13.26, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-pyridin-4-yl-7-[(6S)-6-[[2-[2-[(3S)-3-[(2-pyridin-4-ylquinazolin-4-yl)methyl]-2,3-dihydro-1H-inden-1-yl]-4-pyridinyl]quinazolin-4-yl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142952942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).