1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde

C58H64N12O5 — CID 176976940

IUPAC1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde
SMILESC=C(C(C(C)C)n1cc(-c2ccc(COc3c(-c4c(C)ccc5[nH]ncc45)c(C4CC4)cc4c(N5CC6CC5CN6)nc(OC5CCOCC5)nc34)cc2NC)c(C=O)n1)N1CC(O)CC1c1nc2ccccc2[nH]1
InChIInChI=1S/C58H64N12O5/c1-31(2)54(33(4)68-27-38(72)22-50(68)56-62-46-8-6-7-9-47(46)63-56)70-28-44(49(29-71)67-70)40-14-11-34(20-48(40)59-5)30-74-55-52(51-32(3)10-15-45-43(51)25-61-66-45)41(35-12-13-35)23-42-53(55)64-58(75-39-16-18-73-19-17-39)65-57(42)69-26-36-21-37(69)24-60-36/h6-11,14-15,20,23,25,28-29,31,35-39,50,54,59-60,72H,4,12-13,16-19,21-22,24,26-27,30H2,1-3,5H3,(H,61,66)(H,62,63)
InChIKeyLQSDUJZYBNKHNW-UHFFFAOYSA-N
MW1009.23 g/mol
LogP9.16
Rot. Bonds16

About 1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde

1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde (PubChem CID 176976940) has the molecular formula C58H64N12O5 and a molecular weight of 1009.23 g/mol. Its IUPAC name is 1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde
PubChem CID176976940
Molecular FormulaC58H64N12O5
Molecular Weight1009.23 g/mol
Exact Mass1008.51
IUPAC Name1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde
SMILESC=C(C(C(C)C)n1cc(-c2ccc(COc3c(-c4c(C)ccc5[nH]ncc45)c(C4CC4)cc4c(N5CC6CC5CN6)nc(OC5CCOCC5)nc34)cc2NC)c(C=O)n1)N1CC(O)CC1c1nc2ccccc2[nH]1
InChIInChI=1S/C58H64N12O5/c1-31(2)54(33(4)68-27-38(72)22-50(68)56-62-46-8-6-7-9-47(46)63-56)70-28-44(49(29-71)67-70)40-14-11-34(20-48(40)59-5)30-74-55-52(51-32(3)10-15-45-43(51)25-61-66-45)41(35-12-13-35)23-42-53(55)64-58(75-39-16-18-73-19-17-39)65-57(42)69-26-36-21-37(69)24-60-36/h6-11,14-15,20,23,25,28-29,31,35-39,50,54,59-60,72H,4,12-13,16-19,21-22,24,26-27,30H2,1-3,5H3,(H,61,66)(H,62,63)
InChIKeyLQSDUJZYBNKHNW-UHFFFAOYSA-N
XLogP9.16
TPSA196.49 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.23
LogP ≤ 59.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Setidegrasib
CID 164875418
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177653308
US20240150366, Example 15
CID 164875474
US20240150366, Example 18
CID 164875476
US20240150366, Example 13
CID 164875478
US20240150366, Example 16
CID 164875480
US20240150366, Example 14
CID 164875484
US20240150366, Example 19
CID 164875486
US20240150366, Example 3
CID 164875488
US20240150366, Example 9
CID 164875490
US20240150366, Example 22
CID 164875496
US20240150366, Example 11
CID 171918778

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde?
The IUPAC name of 1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde (CID 176976940) is 1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde?
The canonical SMILES for 1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde is C=C(C(C(C)C)n1cc(-c2ccc(COc3c(-c4c(C)ccc5[nH]ncc45)c(C4CC4)cc4c(N5CC6CC5CN6)nc(OC5CCOCC5)nc34)cc2NC)c(C=O)n1)N1CC(O)CC1c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde?
The InChIKey is LQSDUJZYBNKHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N12O5/c1-31(2)54(33(4)68-27-38(72)22-50(68)56-62-46-8-6-7-9-47(46)63-56)70-28-44(49(29-71)67-70)40-14-11-34(20-48(40)59-5)30-74-55-52(51-32(3)10-15-45-43(51)25-61-66-45)41(35-12-13-35)23-42-53(55)64-58(75-39-16-18-73-19-17-39)65-57(42)69-26-36-21-37(69)24-60-36/h6-11,14-15,20,23,25,28-29,31,35-39,50,54,59-60,72H,4,12-13,16-19,21-22,24,26-27,30H2,1-3,5H3,(H,61,66)(H,62,63).
What are the key properties of 1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde?
1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde has a molecular weight of 1009.23 g/mol, XLogP of 9.16, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1H-benzimidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-4-methylpent-1-en-3-yl]-4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 176976940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).