4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde

C47H52N8O5 — CID 176976621

IUPAC4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde
SMILESCNc1cc(COc2c(-c3c(C)ccc4[nH]ncc34)c(C3CC3)cc3c(C)nc(C4CCOCC4)nc23)ccc1-c1cn(C(C(=O)N2CCCC2C=O)C(C)C)nc1C=O
InChIInChI=1S/C47H52N8O5/c1-26(2)44(47(58)54-16-6-7-32(54)23-56)55-22-37(40(24-57)53-55)33-12-9-29(19-39(33)48-5)25-60-45-42(41-27(3)8-13-38-36(41)21-49-52-38)35(30-10-11-30)20-34-28(4)50-46(51-43(34)45)31-14-17-59-18-15-31/h8-9,12-13,19-24,26,30-32,44,48H,6-7,10-11,14-18,25H2,1-5H3,(H,49,52)
InChIKeyZJRHAQNFUFNVTM-UHFFFAOYSA-N
MW808.98 g/mol
LogP8.25
Rot. Bonds13

About 4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde

4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde (PubChem CID 176976621) has the molecular formula C47H52N8O5 and a molecular weight of 808.98 g/mol. Its IUPAC name is 4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde
PubChem CID176976621
Molecular FormulaC47H52N8O5
Molecular Weight808.98 g/mol
Exact Mass808.41
IUPAC Name4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde
SMILESCNc1cc(COc2c(-c3c(C)ccc4[nH]ncc34)c(C3CC3)cc3c(C)nc(C4CCOCC4)nc23)ccc1-c1cn(C(C(=O)N2CCCC2C=O)C(C)C)nc1C=O
InChIInChI=1S/C47H52N8O5/c1-26(2)44(47(58)54-16-6-7-32(54)23-56)55-22-37(40(24-57)53-55)33-12-9-29(19-39(33)48-5)25-60-45-42(41-27(3)8-13-38-36(41)21-49-52-38)35(30-10-11-30)20-34-28(4)50-46(51-43(34)45)31-14-17-59-18-15-31/h8-9,12-13,19-24,26,30-32,44,48H,6-7,10-11,14-18,25H2,1-5H3,(H,49,52)
InChIKeyZJRHAQNFUFNVTM-UHFFFAOYSA-N
XLogP8.25
TPSA157.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.98
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde with MolForge

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Related Compounds

N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44555518
N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44555519
5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide
CID 137045402
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
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 15
CID 164875474
US20240150366, Example 13
CID 164875478
US20240150366, Example 16
CID 164875480
US20240150366, Example 14
CID 164875484

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde?
The IUPAC name of 4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde (CID 176976621) is 4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde?
The canonical SMILES for 4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde is CNc1cc(COc2c(-c3c(C)ccc4[nH]ncc34)c(C3CC3)cc3c(C)nc(C4CCOCC4)nc23)ccc1-c1cn(C(C(=O)N2CCCC2C=O)C(C)C)nc1C=O.
What is the InChIKey of 4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde?
The InChIKey is ZJRHAQNFUFNVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N8O5/c1-26(2)44(47(58)54-16-6-7-32(54)23-56)55-22-37(40(24-57)53-55)33-12-9-29(19-39(33)48-5)25-60-45-42(41-27(3)8-13-38-36(41)21-49-52-38)35(30-10-11-30)20-34-28(4)50-46(51-43(34)45)31-14-17-59-18-15-31/h8-9,12-13,19-24,26,30-32,44,48H,6-7,10-11,14-18,25H2,1-5H3,(H,49,52).
What are the key properties of 4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde?
4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde has a molecular weight of 808.98 g/mol, XLogP of 8.25, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-cyclopropyl-4-methyl-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-1-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 176976621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).