2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one

C50H57N9O5 — CID 176976679

IUPAC2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCc1ccc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)CCc1c-2cnn1C(C(=O)N1CCC(O)C1)C(C)C
InChIInChI=1S/C50H57N9O5/c1-27(2)46(49(61)57-15-12-34(60)25-57)59-42-11-8-31-18-29(5-9-36(31)39(42)23-53-59)26-63-47-44(43-28(3)4-10-41-40(43)22-52-56-41)37(30-6-7-30)20-38-45(47)54-50(64-35-13-16-62-17-14-35)55-48(38)58-24-32-19-33(58)21-51-32/h4-5,9-10,18,20,22-23,27,30,32-35,46,51,60H,6-8,11-17,19,21,24-26H2,1-3H3,(H,52,56)
InChIKeyKWNKEKXBKBVNGS-UHFFFAOYSA-N
MW864.06 g/mol
LogP6.80
Rot. Bonds11

About 2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one

2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one (PubChem CID 176976679) has the molecular formula C50H57N9O5 and a molecular weight of 864.06 g/mol. Its IUPAC name is 2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
PubChem CID176976679
Molecular FormulaC50H57N9O5
Molecular Weight864.06 g/mol
Exact Mass863.45
IUPAC Name2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCc1ccc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)CCc1c-2cnn1C(C(=O)N1CCC(O)C1)C(C)C
InChIInChI=1S/C50H57N9O5/c1-27(2)46(49(61)57-15-12-34(60)25-57)59-42-11-8-31-18-29(5-9-36(31)39(42)23-53-59)26-63-47-44(43-28(3)4-10-41-40(43)22-52-56-41)37(30-6-7-30)20-38-45(47)54-50(64-35-13-16-62-17-14-35)55-48(38)58-24-32-19-33(58)21-51-32/h4-5,9-10,18,20,22-23,27,30,32-35,46,51,60H,6-8,11-17,19,21,24-26H2,1-3H3,(H,52,56)
InChIKeyKWNKEKXBKBVNGS-UHFFFAOYSA-N
XLogP6.80
TPSA155.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.06
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(7-(6-Cyclopropyl-2-((1-(3-methoxypropyl)piperidin-4-yl)oxy)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl)-2,7-diazaspiro[3.5]nonan-2-yl)prop-2-en-1-one
CID 139508269
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(1H-pyrazol-4-yl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127048246
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-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]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 171604330
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604336
Asp2453
CID 162679534
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)-8-phenylmethoxyquinazoline
CID 176514202
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
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-(4-methyl-1,3-thiazol-5-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 177655626
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139508102
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of 2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one (CID 176976679) is 2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one is Cc1ccc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)CCc1c-2cnn1C(C(=O)N1CCC(O)C1)C(C)C.
What is the InChIKey of 2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?
The InChIKey is KWNKEKXBKBVNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57N9O5/c1-27(2)46(49(61)57-15-12-34(60)25-57)59-42-11-8-31-18-29(5-9-36(31)39(42)23-53-59)26-63-47-44(43-28(3)4-10-41-40(43)22-52-56-41)37(30-6-7-30)20-38-45(47)54-50(64-35-13-16-62-17-14-35)55-48(38)58-24-32-19-33(58)21-51-32/h4-5,9-10,18,20,22-23,27,30,32-35,46,51,60H,6-8,11-17,19,21,24-26H2,1-3H3,(H,52,56).
What are the key properties of 2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?
2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one has a molecular weight of 864.06 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[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]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 176976679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).