N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C34H34F2N6O3S — CID 57330270

IUPACN-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)c(-c4ccc(N5CCN(C(C)C)CC5)cc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C34H34F2N6O3S/c1-21(2)41-12-14-42(15-13-41)27-8-4-22(5-9-27)28-17-24-16-23(6-10-30(24)39-33(28)37)25-18-31(34(45-3)38-20-25)40-46(43,44)32-11-7-26(35)19-29(32)36/h4-11,16-21,40H,12-15H2,1-3H3,(H2,37,39)
InChIKeyZVJOXIDDQUGXHG-UHFFFAOYSA-N
MW644.75 g/mol
LogP6.16
Rot. Bonds8

About N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 57330270) has the molecular formula C34H34F2N6O3S and a molecular weight of 644.75 g/mol. Its IUPAC name is N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID57330270
Molecular FormulaC34H34F2N6O3S
Molecular Weight644.75 g/mol
Exact Mass644.24
IUPAC NameN-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)c(-c4ccc(N5CCN(C(C)C)CC5)cc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C34H34F2N6O3S/c1-21(2)41-12-14-42(15-13-41)27-8-4-22(5-9-27)28-17-24-16-23(6-10-30(24)39-33(28)37)25-18-31(34(45-3)38-20-25)40-46(43,44)32-11-7-26(35)19-29(32)36/h4-11,16-21,40H,12-15H2,1-3H3,(H2,37,39)
InChIKeyZVJOXIDDQUGXHG-UHFFFAOYSA-N
XLogP6.16
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 57330270) is N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)c(-c4ccc(N5CCN(C(C)C)CC5)cc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is ZVJOXIDDQUGXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O3S/c1-21(2)41-12-14-42(15-13-41)27-8-4-22(5-9-27)28-17-24-16-23(6-10-30(24)39-33(28)37)25-18-31(34(45-3)38-20-25)40-46(43,44)32-11-7-26(35)19-29(32)36/h4-11,16-21,40H,12-15H2,1-3H3,(H2,37,39).
What are the key properties of N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 644.75 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 57330270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).