(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C59H66ClFN10O6S — CID 166813815

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCCN(C)C(=O)CCNc3nc(N4CCN(C(C)=O)CC4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)c3ccccc23)cs1)C1CCCCC1
InChIInChI=1S/C59H66ClFN10O6S/c1-35(62-3)56(75)65-53(37-13-6-5-7-14-37)58(76)71-24-12-19-48(71)57-64-47(34-78-57)42-20-21-49(43-18-11-10-17-41(42)43)77-30-29-68(4)50(74)22-23-63-59-66-54-45(55(67-59)70-27-25-69(26-28-70)36(2)72)33-46(60)51(52(54)61)44-32-39(73)31-38-15-8-9-16-40(38)44/h8-11,15-18,20-21,31-35,37,48,53,62,73H,5-7,12-14,19,22-30H2,1-4H3,(H,65,75)(H,63,66,67)/t35-,48-,53-/m0/s1
InChIKeyYQPBETJOCBXFMG-IZSZBIGQSA-N
MW1097.76 g/mol
LogP9.57
Rot. Bonds17

About (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 166813815) has the molecular formula C59H66ClFN10O6S and a molecular weight of 1097.76 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID166813815
Molecular FormulaC59H66ClFN10O6S
Molecular Weight1097.76 g/mol
Exact Mass1096.46
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCCN(C)C(=O)CCNc3nc(N4CCN(C(C)=O)CC4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)c3ccccc23)cs1)C1CCCCC1
InChIInChI=1S/C59H66ClFN10O6S/c1-35(62-3)56(75)65-53(37-13-6-5-7-14-37)58(76)71-24-12-19-48(71)57-64-47(34-78-57)42-20-21-49(43-18-11-10-17-41(42)43)77-30-29-68(4)50(74)22-23-63-59-66-54-45(55(67-59)70-27-25-69(26-28-70)36(2)72)33-46(60)51(52(54)61)44-32-39(73)31-38-15-8-9-16-40(38)44/h8-11,15-18,20-21,31-35,37,48,53,62,73H,5-7,12-14,19,22-30H2,1-4H3,(H,65,75)(H,63,66,67)/t35-,48-,53-/m0/s1
InChIKeyYQPBETJOCBXFMG-IZSZBIGQSA-N
XLogP9.57
TPSA185.46 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.76
LogP ≤ 59.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 166813815) is (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(OCCN(C)C(=O)CCNc3nc(N4CCN(C(C)=O)CC4)c4cc(Cl)c(-c5cc(O)cc6ccccc56)c(F)c4n3)c3ccccc23)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is YQPBETJOCBXFMG-IZSZBIGQSA-N. The full InChI is InChI=1S/C59H66ClFN10O6S/c1-35(62-3)56(75)65-53(37-13-6-5-7-14-37)58(76)71-24-12-19-48(71)57-64-47(34-78-57)42-20-21-49(43-18-11-10-17-41(42)43)77-30-29-68(4)50(74)22-23-63-59-66-54-45(55(67-59)70-27-25-69(26-28-70)36(2)72)33-46(60)51(52(54)61)44-32-39(73)31-38-15-8-9-16-40(38)44/h8-11,15-18,20-21,31-35,37,48,53,62,73H,5-7,12-14,19,22-30H2,1-4H3,(H,65,75)(H,63,66,67)/t35-,48-,53-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1097.76 g/mol, XLogP of 9.57, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-[4-[2-[3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoyl-methylamino]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 166813815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).