(2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H66FN13O6 — CID 170954616

IUPAC(2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cncnc1-c1ccc([C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc3)nn2)cc1
InChIInChI=1S/C61H66FN13O6/c1-33(2)56(60(78)73-19-5-6-51(73)59(77)67-50(30-76)39-13-15-40(16-14-39)54-34(3)25-63-32-65-54)75-29-49(71-72-75)38-9-7-36(8-10-38)31-80-57-53(52-35(4)47(62)24-48-46(52)27-66-70-48)44(37-11-12-37)23-45-55(57)68-61(81-43-17-20-79-21-18-43)69-58(45)74-28-41-22-42(74)26-64-41/h7-10,13-16,23-25,27,29,32-33,37,41-43,50-51,56,64,76H,5-6,11-12,17-22,26,28,30-31H2,1-4H3,(H,66,70)(H,67,77)/t41-,42-,50-,51-,56-/m0/s1
InChIKeyNZYODOFWESFQCI-PCQVIJRISA-N
MW1096.28 g/mol
LogP8.25
Rot. Bonds17

About (2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170954616) has the molecular formula C61H66FN13O6 and a molecular weight of 1096.28 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID170954616
Molecular FormulaC61H66FN13O6
Molecular Weight1096.28 g/mol
Exact Mass1095.52
IUPAC Name(2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1cncnc1-c1ccc([C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc3)nn2)cc1
InChIInChI=1S/C61H66FN13O6/c1-33(2)56(60(78)73-19-5-6-51(73)59(77)67-50(30-76)39-13-15-40(16-14-39)54-34(3)25-63-32-65-54)75-29-49(71-72-75)38-9-7-36(8-10-38)31-80-57-53(52-35(4)47(62)24-48-46(52)27-66-70-48)44(37-11-12-37)23-45-55(57)68-61(81-43-17-20-79-21-18-43)69-58(45)74-28-41-22-42(74)26-64-41/h7-10,13-16,23-25,27,29,32-33,37,41-43,50-51,56,64,76H,5-6,11-12,17-22,26,28,30-31H2,1-4H3,(H,66,70)(H,67,77)/t41-,42-,50-,51-,56-/m0/s1
InChIKeyNZYODOFWESFQCI-PCQVIJRISA-N
XLogP8.25
TPSA223.55 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.28
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide 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

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
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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170954616) is (2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cncnc1-c1ccc([C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc3)nn2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is NZYODOFWESFQCI-PCQVIJRISA-N. The full InChI is InChI=1S/C61H66FN13O6/c1-33(2)56(60(78)73-19-5-6-51(73)59(77)67-50(30-76)39-13-15-40(16-14-39)54-34(3)25-63-32-65-54)75-29-49(71-72-75)38-9-7-36(8-10-38)31-80-57-53(52-35(4)47(62)24-48-46(52)27-66-70-48)44(37-11-12-37)23-45-55(57)68-61(81-43-17-20-79-21-18-43)69-58(45)74-28-41-22-42(74)26-64-41/h7-10,13-16,23-25,27,29,32-33,37,41-43,50-51,56,64,76H,5-6,11-12,17-22,26,28,30-31H2,1-4H3,(H,66,70)(H,67,77)/t41-,42-,50-,51-,56-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1096.28 g/mol, XLogP of 8.25, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[4-[4-[[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)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).