N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

C25H22F2N6O2S — CID 156677414

IUPACN-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N)nc(-c3cccc4[nH]ncc34)nc12
InChIInChI=1S/C25H22F2N6O2S/c1-14-11-15(16-5-2-8-21(22(16)27)33-36(34,35)10-4-9-26)12-18-23(14)30-25(31-24(18)28)17-6-3-7-20-19(17)13-29-32-20/h2-3,5-8,11-13,33H,4,9-10H2,1H3,(H,29,32)(H2,28,30,31)
InChIKeyVHLMWLRMKDAMBZ-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.97
Rot. Bonds7

About N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 156677414) has the molecular formula C25H22F2N6O2S and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
PubChem CID156677414
Molecular FormulaC25H22F2N6O2S
Molecular Weight508.55 g/mol
Exact Mass508.15
IUPAC NameN-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N)nc(-c3cccc4[nH]ncc34)nc12
InChIInChI=1S/C25H22F2N6O2S/c1-14-11-15(16-5-2-8-21(22(16)27)33-36(34,35)10-4-9-26)12-18-23(14)30-25(31-24(18)28)17-6-3-7-20-19(17)13-29-32-20/h2-3,5-8,11-13,33H,4,9-10H2,1H3,(H,29,32)(H2,28,30,31)
InChIKeyVHLMWLRMKDAMBZ-UHFFFAOYSA-N
XLogP4.97
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 156677414) is N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is Cc1cc(-c2cccc(NS(=O)(=O)CCCF)c2F)cc2c(N)nc(-c3cccc4[nH]ncc34)nc12.
What is the InChIKey of N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is VHLMWLRMKDAMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2S/c1-14-11-15(16-5-2-8-21(22(16)27)33-36(34,35)10-4-9-26)12-18-23(14)30-25(31-24(18)28)17-6-3-7-20-19(17)13-29-32-20/h2-3,5-8,11-13,33H,4,9-10H2,1H3,(H,29,32)(H2,28,30,31).
What are the key properties of N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide?
N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 508.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-2-(1H-indazol-4-yl)-8-methylquinazolin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 156677414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).