N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

C56H66N14O6S2 — CID 87404640

IUPACN-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESCN1CCN(C)C(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2)C1=O.CN1CCN(C)C(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2)C1=O
InChIInChI=1S/2C28H33N7O3S/c2*1-28(2,3)32-39(37,38)23-8-6-7-20(17-23)24-14-13-22-18-29-27(31-35(22)24)30-21-11-9-19(10-12-21)25-26(36)34(5)16-15-33(25)4/h2*6-14,17-18,25,32H,15-16H2,1-5H3,(H,30,31)
InChIKeyHKKGOQCCGFGODF-UHFFFAOYSA-N
MW1095.37 g/mol
LogP7.32
Rot. Bonds12

About N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (PubChem CID 87404640) has the molecular formula C56H66N14O6S2 and a molecular weight of 1095.37 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
PubChem CID87404640
Molecular FormulaC56H66N14O6S2
Molecular Weight1095.37 g/mol
Exact Mass1094.47
IUPAC NameN-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESCN1CCN(C)C(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2)C1=O.CN1CCN(C)C(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2)C1=O
InChIInChI=1S/2C28H33N7O3S/c2*1-28(2,3)32-39(37,38)23-8-6-7-20(17-23)24-14-13-22-18-29-27(31-35(22)24)30-21-11-9-19(10-12-21)25-26(36)34(5)16-15-33(25)4/h2*6-14,17-18,25,32H,15-16H2,1-5H3,(H,30,31)
InChIKeyHKKGOQCCGFGODF-UHFFFAOYSA-N
XLogP7.32
TPSA223.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.37
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (CID 87404640) is N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is CN1CCN(C)C(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2)C1=O.CN1CCN(C)C(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2)C1=O.
What is the InChIKey of N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The InChIKey is HKKGOQCCGFGODF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H33N7O3S/c2*1-28(2,3)32-39(37,38)23-8-6-7-20(17-23)24-14-13-22-18-29-27(31-35(22)24)30-21-11-9-19(10-12-21)25-26(36)34(5)16-15-33(25)4/h2*6-14,17-18,25,32H,15-16H2,1-5H3,(H,30,31).
What are the key properties of N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide has a molecular weight of 1095.37 g/mol, XLogP of 7.32, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is sourced from PubChem (CID 87404640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).