6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile

C53H41Cl2F2N13O4 — CID 123396521

About 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile

6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile (PubChem CID 123396521) has the molecular formula C53H41Cl2F2N13O4 and a molecular weight of 1032.90 g/mol. Its IUPAC name is 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile
• PubChem CID: 123396521
• Molecular Formula: C53H41Cl2F2N13O4
• Molecular Weight: 1032.90 g/mol
• Exact Mass: 1031.27
• IUPAC Name: 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(Oc3cnn(CC(=C)C(=O)N4CCN(c5nc(C#N)nc6c(F)c(-c7cc(O)cc8ccccc78)c(Cl)cc56)CC4)c3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C53H41Cl2F2N13O4/c1-4-42(72)66-11-13-68(14-12-66)51-36-22-39(55)45(43-28(2)9-10-40-37(43)25-59-65-40)47(57)49(36)63-53(64-51)74-32-24-60-70(27-32)26-29(3)52(73)69-17-15-67(16-18-69)50-35-21-38(54)44(46(56)48(35)61-41(23-58)62-50)34-20-31(71)19-30-7-5-6-8-33(30)34/h4-10,19-22,24-25,27,71H,1,3,11-18,26H2,2H3,(H,59,65)
• InChIKey: CBXKOLYBRKUFFZ-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 198.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.90
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile?

The IUPAC name of 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile (CID 123396521) is 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile.

What is the SMILES notation for 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile?

The canonical SMILES for 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile is C=CC(=O)N1CCN(c2nc(Oc3cnn(CC(=C)C(=O)N4CCN(c5nc(C#N)nc6c(F)c(-c7cc(O)cc8ccccc78)c(Cl)cc56)CC4)c3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile?

The InChIKey is CBXKOLYBRKUFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41Cl2F2N13O4/c1-4-42(72)66-11-13-68(14-12-66)51-36-22-39(55)45(43-28(2)9-10-40-37(43)25-59-65-40)47(57)49(36)63-53(64-51)74-32-24-60-70(27-32)26-29(3)52(73)69-17-15-67(16-18-69)50-35-21-38(54)44(46(56)48(35)61-41(23-58)62-50)34-20-31(71)19-30-7-5-6-8-33(30)34/h4-10,19-22,24-25,27,71H,1,3,11-18,26H2,2H3,(H,59,65).

What are the key properties of 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile?

6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile has a molecular weight of 1032.90 g/mol, XLogP of 9.14, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-[2-[[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypyrazol-1-yl]methyl]prop-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazoline-2-carbonitrile is sourced from PubChem (CID 123396521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).