N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide

C31H37F3N8O4S2 — CID 166866770

IUPACN-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(c2nc(CC(NS(C)(=O)=O)C3CCCN(c4ncnc5cc(F)c(F)cc45)C3)nc3ccc(F)cc23)CC1
InChIInChI=1S/C31H37F3N8O4S2/c1-47(43,44)37-16-19-7-10-41(11-8-19)31-22-12-21(32)5-6-26(22)38-29(39-31)15-27(40-48(2,45)46)20-4-3-9-42(17-20)30-23-13-24(33)25(34)14-28(23)35-18-36-30/h5-6,12-14,18-20,27,37,40H,3-4,7-11,15-17H2,1-2H3
InChIKeyJTKMSEBTRVXORX-UHFFFAOYSA-N
MW706.82 g/mol
LogP3.13
Rot. Bonds10

About N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide

N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide (PubChem CID 166866770) has the molecular formula C31H37F3N8O4S2 and a molecular weight of 706.82 g/mol. Its IUPAC name is N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide
PubChem CID166866770
Molecular FormulaC31H37F3N8O4S2
Molecular Weight706.82 g/mol
Exact Mass706.23
IUPAC NameN-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCN(c2nc(CC(NS(C)(=O)=O)C3CCCN(c4ncnc5cc(F)c(F)cc45)C3)nc3ccc(F)cc23)CC1
InChIInChI=1S/C31H37F3N8O4S2/c1-47(43,44)37-16-19-7-10-41(11-8-19)31-22-12-21(32)5-6-26(22)38-29(39-31)15-27(40-48(2,45)46)20-4-3-9-42(17-20)30-23-13-24(33)25(34)14-28(23)35-18-36-30/h5-6,12-14,18-20,27,37,40H,3-4,7-11,15-17H2,1-2H3
InChIKeyJTKMSEBTRVXORX-UHFFFAOYSA-N
XLogP3.13
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.82
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide (CID 166866770) is N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCN(c2nc(CC(NS(C)(=O)=O)C3CCCN(c4ncnc5cc(F)c(F)cc45)C3)nc3ccc(F)cc23)CC1.
What is the InChIKey of N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide?
The InChIKey is JTKMSEBTRVXORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8O4S2/c1-47(43,44)37-16-19-7-10-41(11-8-19)31-22-12-21(32)5-6-26(22)38-29(39-31)15-27(40-48(2,45)46)20-4-3-9-42(17-20)30-23-13-24(33)25(34)14-28(23)35-18-36-30/h5-6,12-14,18-20,27,37,40H,3-4,7-11,15-17H2,1-2H3.
What are the key properties of N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide?
N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 706.82 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 166866770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).