[1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C59H70ClF2N11O10S — CID 139579018

IUPAC[1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(C(=O)N[C@H](C(=O)N1CCCC1c1nc(-c2ccc(OCCOCCOCCN(C)C(=O)CCNc3nc(N4CCN(C(N)=O)CC4)c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n3)c3ccccc23)cs1)C1CCCCC1)N(C)C(=O)O
InChIInChI=1S/C59H70ClF2N11O10S/c1-35(70(3)59(79)80)54(76)66-51(36-11-5-4-6-12-36)56(77)73-22-10-16-44(73)55-65-43(34-84-55)38-18-19-46(39-14-8-7-13-37(38)39)83-32-31-82-30-29-81-28-27-69(2)47(75)20-21-64-58-67-52-40(53(68-58)71-23-25-72(26-24-71)57(63)78)33-41(60)48(50(52)62)49-42(61)15-9-17-45(49)74/h7-9,13-15,17-19,33-36,44,51,74H,4-6,10-12,16,20-32H2,1-3H3,(H2,63,78)(H,66,76)(H,79,80)(H,64,67,68)/t35?,44?,51-/m0/s1
InChIKeyOCTIYKUOJAWEGT-QVSUHGJKSA-N
MW1198.79 g/mol
LogP8.51
Rot. Bonds23

About [1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 139579018) has the molecular formula C59H70ClF2N11O10S and a molecular weight of 1198.79 g/mol. Its IUPAC name is [1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID139579018
Molecular FormulaC59H70ClF2N11O10S
Molecular Weight1198.79 g/mol
Exact Mass1197.47
IUPAC Name[1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(C(=O)N[C@H](C(=O)N1CCCC1c1nc(-c2ccc(OCCOCCOCCN(C)C(=O)CCNc3nc(N4CCN(C(N)=O)CC4)c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n3)c3ccccc23)cs1)C1CCCCC1)N(C)C(=O)O
InChIInChI=1S/C59H70ClF2N11O10S/c1-35(70(3)59(79)80)54(76)66-51(36-11-5-4-6-12-36)56(77)73-22-10-16-44(73)55-65-43(34-84-55)38-18-19-46(39-14-8-7-13-37(38)39)83-32-31-82-30-29-81-28-27-69(2)47(75)20-21-64-58-67-52-40(53(68-58)71-23-25-72(26-24-71)57(63)78)33-41(60)48(50(52)62)49-42(61)15-9-17-45(49)74/h7-9,13-15,17-19,33-36,44,51,74H,4-6,10-12,16,20-32H2,1-3H3,(H2,63,78)(H,66,76)(H,79,80)(H,64,67,68)/t35?,44?,51-/m0/s1
InChIKeyOCTIYKUOJAWEGT-QVSUHGJKSA-N
XLogP8.51
TPSA258.45 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.79
LogP ≤ 58.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 139579018) is [1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is CC(C(=O)N[C@H](C(=O)N1CCCC1c1nc(-c2ccc(OCCOCCOCCN(C)C(=O)CCNc3nc(N4CCN(C(N)=O)CC4)c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n3)c3ccccc23)cs1)C1CCCCC1)N(C)C(=O)O.
What is the InChIKey of [1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is OCTIYKUOJAWEGT-QVSUHGJKSA-N. The full InChI is InChI=1S/C59H70ClF2N11O10S/c1-35(70(3)59(79)80)54(76)66-51(36-11-5-4-6-12-36)56(77)73-22-10-16-44(73)55-65-43(34-84-55)38-18-19-46(39-14-8-7-13-37(38)39)83-32-31-82-30-29-81-28-27-69(2)47(75)20-21-64-58-67-52-40(53(68-58)71-23-25-72(26-24-71)57(63)78)33-41(60)48(50(52)62)49-42(61)15-9-17-45(49)74/h7-9,13-15,17-19,33-36,44,51,74H,4-6,10-12,16,20-32H2,1-3H3,(H2,63,78)(H,66,76)(H,79,80)(H,64,67,68)/t35?,44?,51-/m0/s1.
What are the key properties of [1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
[1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 1198.79 g/mol, XLogP of 8.51, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1S)-2-[2-[4-[4-[2-[2-[2-[3-[[4-(4-carbamoylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 139579018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).