bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)

C112H110Cl4F10N20O12 — CID 159920256

IUPACbis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)
SMILESC=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/2C29H29ClFN5O3.2C27H26ClF4N5O3/c2*1-4-24(38)35-9-11-36(12-10-35)28-22-17-23(30)25(21-16-19(37)15-18-7-5-6-8-20(18)21)26(31)27(22)32-29(33-28)39-14-13-34(2)3;2*1-2-20(39)36-8-10-37(11-9-36)25-16-14-17(28)21(22-18(29)4-3-5-19(22)38)23(30)24(16)33-26(34-25)40-13-12-35-7-6-27(31,32)15-35/h2*4-8,15-17,37H,1,9-14H2,2-3H3;2*2-5,14,38H,1,6-13,15H2
InChIKeyNYHNWRVOERVDGY-UHFFFAOYSA-N
MW2260.03 g/mol
LogP18.42
Rot. Bonds28

About bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)

bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) (PubChem CID 159920256) has the molecular formula C112H110Cl4F10N20O12 and a molecular weight of 2260.03 g/mol. Its IUPAC name is bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one).

Molecular Properties

Compound Namebis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)
PubChem CID159920256
Molecular FormulaC112H110Cl4F10N20O12
Molecular Weight2260.03 g/mol
Exact Mass2256.72
IUPAC Namebis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)
SMILESC=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/2C29H29ClFN5O3.2C27H26ClF4N5O3/c2*1-4-24(38)35-9-11-36(12-10-35)28-22-17-23(30)25(21-16-19(37)15-18-7-5-6-8-20(18)21)26(31)27(22)32-29(33-28)39-14-13-34(2)3;2*1-2-20(39)36-8-10-37(11-9-36)25-16-14-17(28)21(22-18(29)4-3-5-19(22)38)23(30)24(16)33-26(34-25)40-13-12-35-7-6-27(31,32)15-35/h2*4-8,15-17,37H,1,9-14H2,2-3H3;2*2-5,14,38H,1,6-13,15H2
InChIKeyNYHNWRVOERVDGY-UHFFFAOYSA-N
XLogP18.42
TPSA328.12 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002260.03
LogP ≤ 518.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?
The IUPAC name of bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) (CID 159920256) is bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one).
What is the SMILES notation for bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?
The canonical SMILES for bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) is C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?
The InChIKey is NYHNWRVOERVDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H29ClFN5O3.2C27H26ClF4N5O3/c2*1-4-24(38)35-9-11-36(12-10-35)28-22-17-23(30)25(21-16-19(37)15-18-7-5-6-8-20(18)21)26(31)27(22)32-29(33-28)39-14-13-34(2)3;2*1-2-20(39)36-8-10-37(11-9-36)25-16-14-17(28)21(22-18(29)4-3-5-19(22)38)23(30)24(16)33-26(34-25)40-13-12-35-7-6-27(31,32)15-35/h2*4-8,15-17,37H,1,9-14H2,2-3H3;2*2-5,14,38H,1,6-13,15H2.
What are the key properties of bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)?
bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) has a molecular weight of 2260.03 g/mol, XLogP of 18.42, 28 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[6-chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);bis(1-[4-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one) is sourced from PubChem (CID 159920256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).