N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide

C30H35BrFN9O2S — CID 165395194

IUPACN-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
SMILESCN1CCN(C2CCN(c3ccc4cc(Nc5ncc(Br)c(Nc6ccc(F)cc6NS(C)(=O)=O)n5)ccc4n3)CC2)CC1
InChIInChI=1S/C30H35BrFN9O2S/c1-39-13-15-40(16-14-39)23-9-11-41(12-10-23)28-8-3-20-17-22(5-7-25(20)35-28)34-30-33-19-24(31)29(37-30)36-26-6-4-21(32)18-27(26)38-44(2,42)43/h3-8,17-19,23,38H,9-16H2,1-2H3,(H2,33,34,36,37)
InChIKeyPZNXQLNWZWJAJV-UHFFFAOYSA-N
MW684.64 g/mol
LogP5.00
Rot. Bonds8

About N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide

N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide (PubChem CID 165395194) has the molecular formula C30H35BrFN9O2S and a molecular weight of 684.64 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
PubChem CID165395194
Molecular FormulaC30H35BrFN9O2S
Molecular Weight684.64 g/mol
Exact Mass683.18
IUPAC NameN-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
SMILESCN1CCN(C2CCN(c3ccc4cc(Nc5ncc(Br)c(Nc6ccc(F)cc6NS(C)(=O)=O)n5)ccc4n3)CC2)CC1
InChIInChI=1S/C30H35BrFN9O2S/c1-39-13-15-40(16-14-39)23-9-11-41(12-10-23)28-8-3-20-17-22(5-7-25(20)35-28)34-30-33-19-24(31)29(37-30)36-26-6-4-21(32)18-27(26)38-44(2,42)43/h3-8,17-19,23,38H,9-16H2,1-2H3,(H2,33,34,36,37)
InChIKeyPZNXQLNWZWJAJV-UHFFFAOYSA-N
XLogP5.00
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.64
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide (CID 165395194) is N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide is CN1CCN(C2CCN(c3ccc4cc(Nc5ncc(Br)c(Nc6ccc(F)cc6NS(C)(=O)=O)n5)ccc4n3)CC2)CC1.
What is the InChIKey of N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
The InChIKey is PZNXQLNWZWJAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrFN9O2S/c1-39-13-15-40(16-14-39)23-9-11-41(12-10-23)28-8-3-20-17-22(5-7-25(20)35-28)34-30-33-19-24(31)29(37-30)36-26-6-4-21(32)18-27(26)38-44(2,42)43/h3-8,17-19,23,38H,9-16H2,1-2H3,(H2,33,34,36,37).
What are the key properties of N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide has a molecular weight of 684.64 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]quinolin-6-yl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 165395194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).