4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C33H32ClF2N7O5S — CID 91022512

IUPAC4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OC5CCN(C(=O)Nc6c(F)cccc6F)CC5)c(Cl)c4)ncnc3cn2)o1
InChIInChI=1S/C33H32ClF2N7O5S/c1-49(45,46)14-11-37-17-22-6-8-30(48-22)27-16-23-28(18-38-27)39-19-40-32(23)41-20-5-7-29(24(34)15-20)47-21-9-12-43(13-10-21)33(44)42-31-25(35)3-2-4-26(31)36/h2-8,15-16,18-19,21,37H,9-14,17H2,1H3,(H,42,44)(H,39,40,41)
InChIKeyIORPQBRCXIYCLW-UHFFFAOYSA-N
MW712.18 g/mol
LogP6.17
Rot. Bonds11

About 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 91022512) has the molecular formula C33H32ClF2N7O5S and a molecular weight of 712.18 g/mol. Its IUPAC name is 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]pyrido[3,4-d]pyrimidin-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]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID91022512
Molecular FormulaC33H32ClF2N7O5S
Molecular Weight712.18 g/mol
Exact Mass711.18
IUPAC Name4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OC5CCN(C(=O)Nc6c(F)cccc6F)CC5)c(Cl)c4)ncnc3cn2)o1
InChIInChI=1S/C33H32ClF2N7O5S/c1-49(45,46)14-11-37-17-22-6-8-30(48-22)27-16-23-28(18-38-27)39-19-40-32(23)41-20-5-7-29(24(34)15-20)47-21-9-12-43(13-10-21)33(44)42-31-25(35)3-2-4-26(31)36/h2-8,15-16,18-19,21,37H,9-14,17H2,1H3,(H,42,44)(H,39,40,41)
InChIKeyIORPQBRCXIYCLW-UHFFFAOYSA-N
XLogP6.17
TPSA151.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.18
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]pyrido[3,4-d]pyrimidin-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]pyrido[3,4-d]pyrimidin-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]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 91022512) is 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]pyrido[3,4-d]pyrimidin-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]pyrido[3,4-d]pyrimidin-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]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OC5CCN(C(=O)Nc6c(F)cccc6F)CC5)c(Cl)c4)ncnc3cn2)o1.
What is the InChIKey of 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is IORPQBRCXIYCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF2N7O5S/c1-49(45,46)14-11-37-17-22-6-8-30(48-22)27-16-23-28(18-38-27)39-19-40-32(23)41-20-5-7-29(24(34)15-20)47-21-9-12-43(13-10-21)33(44)42-31-25(35)3-2-4-26(31)36/h2-8,15-16,18-19,21,37H,9-14,17H2,1H3,(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]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 712.18 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 91022512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).