4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C34H33ClF2N6O5S — CID 91227223

IUPAC4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OC5CCN(C(=O)Nc6c(F)cccc6F)CC5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C34H33ClF2N6O5S/c1-49(45,46)16-13-38-19-24-7-10-30(48-24)21-5-8-29-25(17-21)33(40-20-39-29)41-22-6-9-31(26(35)18-22)47-23-11-14-43(15-12-23)34(44)42-32-27(36)3-2-4-28(32)37/h2-10,17-18,20,23,38H,11-16,19H2,1H3,(H,42,44)(H,39,40,41)
InChIKeyPXFIANVDSKDWRW-UHFFFAOYSA-N
MW711.19 g/mol
LogP6.77
Rot. Bonds11

About 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 91227223) has the molecular formula C34H33ClF2N6O5S and a molecular weight of 711.19 g/mol. Its IUPAC name is 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID91227223
Molecular FormulaC34H33ClF2N6O5S
Molecular Weight711.19 g/mol
Exact Mass710.19
IUPAC Name4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OC5CCN(C(=O)Nc6c(F)cccc6F)CC5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C34H33ClF2N6O5S/c1-49(45,46)16-13-38-19-24-7-10-30(48-24)21-5-8-29-25(17-21)33(40-20-39-29)41-22-6-9-31(26(35)18-22)47-23-11-14-43(15-12-23)34(44)42-32-27(36)3-2-4-28(32)37/h2-10,17-18,20,23,38H,11-16,19H2,1H3,(H,42,44)(H,39,40,41)
InChIKeyPXFIANVDSKDWRW-UHFFFAOYSA-N
XLogP6.77
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.19
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 91227223) is 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OC5CCN(C(=O)Nc6c(F)cccc6F)CC5)c(Cl)c4)c3c2)o1.
What is the InChIKey of 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is PXFIANVDSKDWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF2N6O5S/c1-49(45,46)16-13-38-19-24-7-10-30(48-24)21-5-8-29-25(17-21)33(40-20-39-29)41-22-6-9-31(26(35)18-22)47-23-11-14-43(15-12-23)34(44)42-32-27(36)3-2-4-28(32)37/h2-10,17-18,20,23,38H,11-16,19H2,1H3,(H,42,44)(H,39,40,41).
What are the key properties of 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 711.19 g/mol, XLogP of 6.77, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 91227223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).